NPs Basic Information
|
Name |
3-epidiginatigenin
|
| Molecular Formula | C23H34O6 | |
| IUPAC Name* |
3-(3,12,14,16-tetrahydroxy-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)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)C(O)CC12O
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|
| InChI |
InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14-,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1
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|
| InChIKey |
DICIZKAHXOVVHI-GLROUOGYSA-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: | 406.52 | ALogp: | 1.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 29 | QED Weighted: | 0.497 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.288 | MDCK Permeability: | 0.00006260 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.139 |
| Human Intestinal Absorption (HIA): | 0.863 | 20% Bioavailability (F20%): | 0.988 |
| 30% Bioavailability (F30%): | 0.944 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.935 | Plasma Protein Binding (PPB): | 73.76% |
| Volume Distribution (VD): | 2.479 | Fu: | 28.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.514 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.469 |
| CYP2C9-inhibitor: | 0.109 | CYP2C9-substrate: | 0.842 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.327 |
| CYP3A4-inhibitor: | 0.049 | CYP3A4-substrate: | 0.152 |
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ADMET: Excretion
| Clearance (CL): | 16.478 | Half-life (T1/2): | 0.152 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.329 |
| Drug-inuced Liver Injury (DILI): | 0.016 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.97 | Maximum Recommended Daily Dose: | 0.874 |
| Skin Sensitization: | 0.36 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.891 |
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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 |  |
0.758 | D04RYU |  |
0.444 | ||
| ENC005144 |  |
0.756 | D0OR2L |  |
0.432 | ||
| ENC005145 |  |
0.702 | D02OZE |  |
0.412 | ||
| ENC005142 |  |
0.653 | D0G3SH |  |
0.402 | ||
| ENC005143 |  |
0.604 | D03ZTE |  |
0.402 | ||
| ENC005141 |  |
0.580 | D00VZZ |  |
0.398 | ||
| ENC005140 |  |
0.538 | D0L4SD |  |
0.393 | ||
| ENC002216 |  |
0.457 | D0M9QK |  |
0.393 | ||
| ENC001009 |  |
0.440 | D0M2QH |  |
0.393 | ||
| ENC001007 |  |
0.432 | D0AR3J |  |
0.381 | ||