NPs Basic Information
|
Name |
10-formyl andrastone A
|
| Molecular Formula | C28H38O8 | |
| IUPAC Name* |
methyl3-acetyloxy-10-formyl-16-hydroxy-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate
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|
| SMILES |
COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C
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|
| InChI |
InChI=1S/C28H38O8/c1-15-13-18-24(5,28(22(33)35-8)21(32)26(7,34)20(31)25(15,28)6)11-9-17-23(3,4)19(36-16(2)30)10-12-27(17,18)14-29/h13-14,17-19,34H,9-12H2,1-8H3/t17-,18-,19+,24+,25+,26-,27+,28-/m1/s1
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|
| InChIKey |
VNBOCIKTDWMWMX-AUSAVVPASA-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: | 502.6 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 36 | QED Weighted: | 0.268 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.289 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.945 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.135 | 20% Bioavailability (F20%): | 0.808 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 59.85% |
| Volume Distribution (VD): | 1.35 | Fu: | 40.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.854 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.06 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.058 |
| CYP3A4-inhibitor: | 0.888 | CYP3A4-substrate: | 0.943 |
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ADMET: Excretion
| Clearance (CL): | 2.808 | Half-life (T1/2): | 0.029 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.248 |
| Drug-inuced Liver Injury (DILI): | 0.614 | AMES Toxicity: | 0.737 |
| Rat Oral Acute Toxicity: | 0.289 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.01 | Carcinogencity: | 0.075 |
| Eye Corrosion: | 0.129 | Eye Irritation: | 0.679 |
| Respiratory Toxicity: | 0.834 |
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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 | ||
| ENC003457 |  |
0.788 | D0H2MO |  |
0.303 | ||
| ENC005964 |  |
0.694 | D0X4RS |  |
0.291 | ||
| ENC001949 |  |
0.649 | D04GJN |  |
0.286 | ||
| ENC004115 |  |
0.621 | D0V2JK |  |
0.282 | ||
| ENC002012 |  |
0.617 | D02CNR |  |
0.267 | ||
| ENC005965 |  |
0.607 | D0X7XG |  |
0.261 | ||
| ENC003138 |  |
0.524 | D06AEO |  |
0.260 | ||
| ENC002033 |  |
0.496 | D0I2SD |  |
0.256 | ||
| ENC003376 |  |
0.406 | D08BDT |  |
0.255 | ||
| ENC005629 |  |
0.386 | D03MTN |  |
0.250 | ||