NPs Basic Information
|
Name |
10-demethylated andrastone A
|
| Molecular Formula | C27H38O7 | |
| IUPAC Name* |
methyl3-acetyloxy-16-hydroxy-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9,10,14-octahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
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|
| SMILES |
COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C3CCC(OC(C)=O)C(C)(C)C3CCC12C
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|
| InChI |
InChI=1S/C27H38O7/c1-14-13-18-16-9-10-19(34-15(2)28)23(3,4)17(16)11-12-24(18,5)27(22(31)33-8)21(30)26(7,32)20(29)25(14,27)6/h13,16-19,32H,9-12H2,1-8H3/t16-,17+,18+,19+,24+,25+,26-,27-/m1/s1
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|
| InChIKey |
ULAPLQHHFZACNB-WSCCMGPLSA-N
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|
| Synonyms |
NA
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|
| 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: | 474.59 | ALogp: | 3.4 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 34 | QED Weighted: | 0.364 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.166 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.99 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.484 |
| 30% Bioavailability (F30%): | 0.893 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.919 | Plasma Protein Binding (PPB): | 87.45% |
| Volume Distribution (VD): | 1.113 | Fu: | 21.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.889 |
| CYP2C19-inhibitor: | 0.076 | CYP2C19-substrate: | 0.94 |
| CYP2C9-inhibitor: | 0.111 | CYP2C9-substrate: | 0.109 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.866 | CYP3A4-substrate: | 0.945 |
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ADMET: Excretion
| Clearance (CL): | 3.931 | Half-life (T1/2): | 0.023 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.342 |
| Drug-inuced Liver Injury (DILI): | 0.869 | AMES Toxicity: | 0.37 |
| Rat Oral Acute Toxicity: | 0.432 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.005 | Carcinogencity: | 0.048 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.059 |
| Respiratory Toxicity: | 0.843 |
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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 | ||
| ENC005963 |  |
0.694 | D0V2JK |  |
0.336 | ||
| ENC001949 |  |
0.561 | D0X4RS |  |
0.323 | ||
| ENC003457 |  |
0.560 | D0H2MO |  |
0.314 | ||
| ENC004115 |  |
0.538 | D04GJN |  |
0.308 | ||
| ENC002012 |  |
0.534 | D0I2SD |  |
0.298 | ||
| ENC003138 |  |
0.521 | D0R2KY |  |
0.295 | ||
| ENC005965 |  |
0.488 | D08BDT |  |
0.291 | ||
| ENC002033 |  |
0.441 | D06AEO |  |
0.290 | ||
| ENC005629 |  |
0.391 | D02CNR |  |
0.287 | ||
| ENC003376 |  |
0.389 | D02CJX |  |
0.281 | ||