NPs Basic Information
|
Name |
monacolin L acid methyl ester
|
| Molecular Formula | C20H32O4 | |
| IUPAC Name* |
methyl7-(2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-3,5-dihydroxyheptanoate
|
|
| SMILES |
COC(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(C)CCC21
|
|
| InChI |
InChI=1S/C20H32O4/c1-13-4-8-19-15(10-13)6-5-14(2)18(19)9-7-16(21)11-17(22)12-20(23)24-3/h5-6,10,13-14,16-19,21-22H,4,7-9,11-12H2,1-3H3/t13-,14+,16-,17-,18+,19+/m1/s1
|
|
| InChIKey |
IWVORPXIFPKHNZ-QLWJPQISSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| 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 |
NPs Biological Activity
| 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 |
NPs Physi-Chem Properties
| Molecular Weight: | 336.47 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.689 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00003760 |
| Pgp-inhibitor: | 0.961 | Pgp-substrate: | 0.053 |
| Human Intestinal Absorption (HIA): | 0.813 | 20% Bioavailability (F20%): | 0.335 |
| 30% Bioavailability (F30%): | 0.934 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.837 | Plasma Protein Binding (PPB): | 90.72% |
| Volume Distribution (VD): | 1.089 | Fu: | 3.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.909 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.12 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.184 |
| CYP3A4-inhibitor: | 0.715 | CYP3A4-substrate: | 0.854 |
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ADMET: Excretion
| Clearance (CL): | 15.876 | Half-life (T1/2): | 0.723 |
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ADMET: Toxicity
| hERG Blockers: | 0.249 | Human Hepatotoxicity (H-HT): | 0.893 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.694 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.84 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC006006 |  |
0.596 | D02RQU |  |
0.470 | ||
| ENC004385 |  |
0.545 | D06WTZ |  |
0.327 | ||
| ENC004384 |  |
0.545 | D0H0ND |  |
0.310 | ||
| ENC001102 |  |
0.495 | D0C6NM |  |
0.254 | ||
| ENC000994 |  |
0.472 | D01WUA |  |
0.250 | ||
| ENC002332 |  |
0.438 | D03XTC |  |
0.240 | ||
| ENC006007 |  |
0.333 | D0ZI4H |  |
0.229 | ||
| ENC002580 |  |
0.327 | D02GJZ |  |
0.213 | ||
| ENC002912 |  |
0.321 | D07VBA |  |
0.207 | ||
| ENC001935 |  |
0.313 | D03SXE |  |
0.206 | ||