NPs Basic Information
|
Name |
Monascin
|
| Molecular Formula | C21H26O5 | |
| IUPAC Name* |
(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
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| SMILES |
CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C
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| InChI |
InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1
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| InChIKey |
XXKNHBAFFJINCK-RVEJDSBJSA-N
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| Synonyms |
Monascin; 21516-68-7; Monascoflavin; W74D2M37FX; CHEBI:82621; (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione; MONASCOFLAVINE; MONASCIN [MI]; UNII-W74D2M37FX; CCRIS 9138; CHEMBL1215463; SCHEMBL13100009; DTXSID50944127; Monascin, >=97.0% (HPLC); HY-N6641; ZINC58563822; AKOS037515362; XM161521; CS-0062869; Q27156138; (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(1E)-prop-1-en-1-yl]-3a,4,8,9a-tetrahydro-2H-furo[3,2-g][2]benzopyran-2,9(3H)-dione; (3S,3AR,9AR)-3A,4,8,9A-TETRAHYDRO-9A-METHYL-3-(1-OXOHEXYL)-6-(1E)-1-PROPEN-1-YL-2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(3H)-DIONE; 2H-FURO(3,2-G)(2)BENZOPYRAN-2,9(3H)-DIONE, 3A,4,8,9A-TETRAHYDRO-9A-METHYL-3-(1-OXOHEXYL)-6-(1E)-1-PROPEN-1-YL-, (3S,3AR,9AR)-
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|
| CAS | 21516-68-7 | |
| PubChem CID | 12118082 | |
| ChEMBL ID | CHEMBL1215463 |
*Note: the IUPAC Name was collected from PubChem.
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: | 358.4 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.404 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00002490 |
| Pgp-inhibitor: | 0.981 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.885 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.546 | Plasma Protein Binding (PPB): | 87.88% |
| Volume Distribution (VD): | 1.454 | Fu: | 18.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.823 | CYP1A2-substrate: | 0.651 |
| CYP2C19-inhibitor: | 0.905 | CYP2C19-substrate: | 0.785 |
| CYP2C9-inhibitor: | 0.619 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.122 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.907 | CYP3A4-substrate: | 0.567 |
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ADMET: Excretion
| Clearance (CL): | 6.442 | Half-life (T1/2): | 0.439 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.828 |
| Drug-inuced Liver Injury (DILI): | 0.927 | AMES Toxicity: | 0.206 |
| Rat Oral Acute Toxicity: | 0.798 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.552 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.331 |
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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 | ||
| ENC002331 |  |
0.923 | D0L7AS |  |
0.270 | ||
| ENC005594 |  |
0.574 | D0P1FO |  |
0.259 | ||
| ENC001880 |  |
0.426 | D00AEQ |  |
0.254 | ||
| ENC002209 |  |
0.402 | D03ZJE |  |
0.248 | ||
| ENC002726 |  |
0.383 | D0UU9Y |  |
0.234 | ||
| ENC004245 |  |
0.358 | D02AXG |  |
0.230 | ||
| ENC002613 |  |
0.327 | D09QEI |  |
0.223 | ||
| ENC002132 |  |
0.325 | D0ZI4H |  |
0.218 | ||
| ENC002211 |  |
0.325 | D09ANG |  |
0.217 | ||
| ENC002131 |  |
0.325 | D0O1UZ |  |
0.216 | ||