NPs Basic Information
|
Name |
7β,12β-dihdyroxy-3-oxogitoxigenin
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| Molecular Formula | C23H32O7 | |
| IUPAC Name* |
3-(7,12,14,16-tetrahydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
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| SMILES |
CC12CCC(=O)CC1CC(O)C1C2CC(O)C2(C)C(C3=CC(=O)OC3)C(O)CC12O
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| InChI |
InChI=1S/C23H32O7/c1-21-4-3-13(24)6-12(21)7-15(25)20-14(21)8-17(27)22(2)19(11-5-18(28)30-10-11)16(26)9-23(20,22)29/h5,12,14-17,19-20,25-27,29H,3-4,6-10H2,1-2H3/t12-,14-,15-,16-,17+,19-,20-,21-,22+,23-/m0/s1
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| InChIKey |
IRJZLZGYEQPOAI-OVBUYMKBSA-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: | 420.5 | ALogp: | 0.7 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 30 | QED Weighted: | 0.469 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.434 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.491 |
| Human Intestinal Absorption (HIA): | 0.912 | 20% Bioavailability (F20%): | 0.843 |
| 30% Bioavailability (F30%): | 0.516 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.895 | Plasma Protein Binding (PPB): | 55.85% |
| Volume Distribution (VD): | 1.8 | Fu: | 41.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.317 |
| CYP2C19-inhibitor: | 0.003 | CYP2C19-substrate: | 0.146 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.82 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.228 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.135 |
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ADMET: Excretion
| Clearance (CL): | 15.111 | Half-life (T1/2): | 0.391 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.297 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.953 | Maximum Recommended Daily Dose: | 0.756 |
| Skin Sensitization: | 0.035 | Carcinogencity: | 0.122 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.626 |
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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 | ||
| ENC005146 |  |
0.761 | D0AR3J |  |
0.357 | ||
| ENC005140 |  |
0.761 | D04RYU |  |
0.350 | ||
| ENC005143 |  |
0.703 | D04DJN |  |
0.343 | ||
| ENC005147 |  |
0.653 | D0M2QH |  |
0.338 | ||
| ENC005145 |  |
0.636 | D02OZE |  |
0.328 | ||
| ENC005141 |  |
0.600 | D0L4SD |  |
0.321 | ||
| ENC005144 |  |
0.509 | D0M9QK |  |
0.321 | ||
| ENC001476 |  |
0.328 | D0OR2L |  |
0.320 | ||
| ENC001007 |  |
0.320 | D0KR5B |  |
0.308 | ||
| ENC004254 |  |
0.310 | D04SFH |  |
0.304 | ||