| 
                    Name | 
                         Mevastatin 
                     | 
                
| Molecular Formula | C23H34O5 | |
| IUPAC Name* | 
                         [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate 
                     | 
                |
| SMILES | 
                         CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O 
                     | 
                |
| InChI | 
                         InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 
                     | 
                |
| InChIKey | 
                         AJLFOPYRIVGYMJ-INTXDZFKSA-N 
                     | 
                |
| Synonyms | 
                         73573-88-3; Compactin; EC 700-442-0; Mevastatin; ML-236B; Mevastatin [INN]; Mevastatina; Mevastatine; Mevastatinum; Mevastatinum [INN-Latin]; Antibiotic ML 236B; CS 500; ML 236 B; [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate; 1UQM1K0W9X; Mevastatin (Compactin); CHEMBL54440; CHEBI:34848; ML236B; NSC-759322; (1S,7S,8S,8aR)-1,2,3,7,8,8a-Hexahydro-7-methyl-8-(2-((2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthyl (S)-2-methylbutyrate; Compactin (penicillium); Mevastatine [INN-French]; Mevastatina [INN-Spanish]; (1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (S)-2-methylbutanoate; (S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate; Butanoic acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)-; SMR000336944; CCRIS 4505; UNII-1UQM1K0W9X; kompaktin; NCGC00095942-01; Mevastatin- Bio-X; MFCD05662341; MEVASTATIN [MI]; MEVASTATIN [JAN]; MEVASTATIN [MART.]; SCHEMBL1116; DSSTox_CID_20684; DSSTox_RID_79540; MEVASTATIN [USP-RS]; DSSTox_GSID_40684; Lopac0_000754; MLS000721804; MLS000759452; MLS001424284; MLS002207227; GTPL3031; DTXSID4040684; Mevastatin, >=96% (HPLC); HMS2052P07; HMS2089D10; HMS2232N09; HMS3262G10; HMS3268A19; HMS3412H15; HMS3676H15; HMS3713B06; ZINC3833876; Tox21_111540; Tox21_500754; BDBM50011036; CS-500; NSC779705; s4223; AKOS015994712; Mevastatin, >=95% (HPLC), powder; CCG-101174; CS-1234; DB06693; KS-1085; LP00754; NC00424; NSC 759322; NSC-779705; SDCCGSBI-0050732.P002; 7-(1,2,6,7,8,8a-Hexahydro-2-methyl-8-(2-methylbutyryloxy)naphthyl)-3-hydroxyheptan-5-olide; SMP1_000077; NCGC00025202-04; NCGC00261439-01; (1S,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl(2S)-2-methylbutanoate; BM164666; Butanoic acid, 2-methyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (2S)-; Butanoic acid, 2-methyl-, 1,2,3,7,8,8a-hexahydro-7-methyl-8-(2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl ester, (1S-(1-alpha(R*),7-beta,8-beta(2S*,4S*),8a-beta))-; HY-17408; Mevastatin 100 microg/mL in Acetonitrile; CAS-73573-88-3; LOVASTATIN IMPURITY A [EP IMPURITY]; EU-0100754; M2275; H11997; M 2537; AB00588266-06; AB00588266-08; AB00588266_09; 573M883; A837861; Q414407; SR-01000729493; L-637312; SR-01000729493-4; BRD-K94441233-001-03-1; BRD-K94441233-001-17-1; (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate; (S)-((1S,7S,8S,8aR)-8-(2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl) 2-methylbutanoate; (S)-2-Methyl-butyric acid (1S,7S,8S,8aR)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester; 2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester; 2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester((+)-compactin); 2-Methyl-butyric acid 8-[2-(4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-1,2,3,7,8,8a-hexahydro-naphthalen-1-yl ester(compactin) 
                     | 
                |
| CAS | 73573-88-3 | |
| PubChem CID | 64715 | |
| ChEMBL ID | CHEMBL54440 | 
Chemical Classification: | 
                    
                        
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| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | 
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | 
| Molecular Weight: | 390.5 | ALogp: | 3.9 | 
| HBD: | 1 | HBA: | 5 | 
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted | 
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 | 
| Heavy Atoms: | 28 | QED Weighted: | 0.672 | 
| Caco-2 Permeability: | -4.75 | MDCK Permeability: | 0.00004290 | 
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.429 | 
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.999 | 
| 30% Bioavailability (F30%): | 0.994 | 
| Blood-Brain-Barrier Penetration (BBB): | 0.211 | Plasma Protein Binding (PPB): | 90.27% | 
| Volume Distribution (VD): | 1.325 | Fu: | 3.70% | 
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.054 | 
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.726 | 
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.089 | 
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.059 | 
| CYP3A4-inhibitor: | 0.85 | CYP3A4-substrate: | 0.625 | 
| Clearance (CL): | 12.87 | Half-life (T1/2): | 0.571 | 
| hERG Blockers: | 0.569 | Human Hepatotoxicity (H-HT): | 0.957 | 
| Drug-inuced Liver Injury (DILI): | 0.17 | AMES Toxicity: | 0.024 | 
| Rat Oral Acute Toxicity: | 0.078 | Maximum Recommended Daily Dose: | 0.988 | 
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.432 | 
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.048 | 
| Respiratory Toxicity: | 0.946 | 
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002580 | ![]()  | 
                    0.775 | D06WTZ | ![]()  | 
                    0.775 | ||
| ENC006007 | ![]()  | 
                    0.660 | D0H0ND | ![]()  | 
                    0.600 | ||
| ENC002912 | ![]()  | 
                    0.576 | D02RQU | ![]()  | 
                    0.445 | ||
| ENC002332 | ![]()  | 
                    0.556 | D0Y7IU | ![]()  | 
                    0.262 | ||
| ENC001935 | ![]()  | 
                    0.543 | D04QNO | ![]()  | 
                    0.262 | ||
| ENC001102 | ![]()  | 
                    0.539 | D0D2TN | ![]()  | 
                    0.248 | ||
| ENC006006 | ![]()  | 
                    0.421 | D0CZ1Q | ![]()  | 
                    0.238 | ||
| ENC004384 | ![]()  | 
                    0.310 | D08PIQ | ![]()  | 
                    0.238 | ||
| ENC004385 | ![]()  | 
                    0.310 | D0F1EX | ![]()  | 
                    0.234 | ||
| ENC006008 | ![]()  | 
                    0.297 | D03SXE | ![]()  | 
                    0.232 | ||