NPs Basic Information
|
Name |
3-epigitoxigenin
|
| Molecular Formula | C23H34O5 | |
| IUPAC Name* |
3-(3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
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| SMILES |
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O
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| InChI |
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17-,18+,20+,21+,22-,23+/m1/s1
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| InChIKey |
PVAMXWLZJKTXFW-JSMHYTDZSA-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: | 390.52 | ALogp: | 2.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.598 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.977 | MDCK Permeability: | 0.00001270 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.048 |
| Human Intestinal Absorption (HIA): | 0.724 | 20% Bioavailability (F20%): | 0.967 |
| 30% Bioavailability (F30%): | 0.625 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.896 | Plasma Protein Binding (PPB): | 93.67% |
| Volume Distribution (VD): | 1.524 | Fu: | 6.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.813 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.663 |
| CYP2C9-inhibitor: | 0.173 | CYP2C9-substrate: | 0.833 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.58 |
| CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.206 |
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ADMET: Excretion
| Clearance (CL): | 19.342 | Half-life (T1/2): | 0.116 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.337 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.972 | Maximum Recommended Daily Dose: | 0.882 |
| Skin Sensitization: | 0.417 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.876 |
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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 | ||
| ENC005145 |  |
0.756 | D04RYU |  |
0.521 | ||
| ENC005147 |  |
0.756 | D00VZZ |  |
0.464 | ||
| ENC005141 |  |
0.753 | D0M2QH |  |
0.431 | ||
| ENC005140 |  |
0.646 | D03ZTE |  |
0.422 | ||
| ENC005146 |  |
0.629 | D0G3SH |  |
0.422 | ||
| ENC002216 |  |
0.575 | D04DJN |  |
0.412 | ||
| ENC005142 |  |
0.509 | D0M3QP |  |
0.405 | ||
| ENC005143 |  |
0.487 | D0U3GL |  |
0.404 | ||
| ENC000609 |  |
0.422 | D0V3GA |  |
0.386 | ||
| ENC001009 |  |
0.409 | D0Q6NZ |  |
0.385 | ||