NPs Basic Information
|
Name |
3-oxodiginatigenin
|
| Molecular Formula | C23H32O6 | |
| IUPAC Name* |
3-(12,14,16-trihydroxy-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
|
|
| SMILES |
CC12CCC(=O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)C(O)CC12O
|
|
| InChI |
InChI=1S/C23H32O6/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/h7,13,15-18,20,25-26,28H,3-6,8-11H2,1-2H3/t13-,15-,16+,17+,18-,20+,21+,22-,23+/m1/s1
|
|
| InChIKey |
OQRXLSZNBQBKHC-XZBNGQOUSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 404.5 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 5 |
| Heavy Atoms: | 29 | QED Weighted: | 0.58 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.117 | MDCK Permeability: | 0.00001030 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.224 |
| Human Intestinal Absorption (HIA): | 0.86 | 20% Bioavailability (F20%): | 0.879 |
| 30% Bioavailability (F30%): | 0.271 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 68.95% |
| Volume Distribution (VD): | 1.604 | Fu: | 30.79% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.504 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.276 |
| CYP2C9-inhibitor: | 0.118 | CYP2C9-substrate: | 0.866 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.438 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.17 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 17.605 | Half-life (T1/2): | 0.278 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.338 |
| Drug-inuced Liver Injury (DILI): | 0.033 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.951 | Maximum Recommended Daily Dose: | 0.804 |
| Skin Sensitization: | 0.049 | Carcinogencity: | 0.171 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.766 |
——————————————————————————————————————————
*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 | ||
| ENC005142 |  |
0.761 | D04DJN |  |
0.448 | ||
| ENC005147 |  |
0.758 | D04RYU |  |
0.389 | ||
| ENC005141 |  |
0.756 | D0M2QH |  |
0.362 | ||
| ENC005140 |  |
0.702 | D02OZE |  |
0.355 | ||
| ENC005144 |  |
0.629 | D0AR3J |  |
0.352 | ||
| ENC005145 |  |
0.553 | D0L4SD |  |
0.346 | ||
| ENC005143 |  |
0.545 | D0M9QK |  |
0.346 | ||
| ENC002216 |  |
0.385 | D0U3GL |  |
0.343 | ||
| ENC001476 |  |
0.355 | D06XMU |  |
0.337 | ||
| ENC001009 |  |
0.331 | D04SFH |  |
0.333 | ||