NPs Basic Information
|
Name |
Ergone
|
| Molecular Formula | C28H40O | |
| IUPAC Name* |
(10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
|
|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2=C3C=CC4=CC(=O)CC[C@@]4(C3CC[C@]12C)C
|
|
| InChI |
InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/t19?,20?,24?,26?,27-,28+/m0/s1
|
|
| InChIKey |
OIMXTYUHMBQQJM-URFBNYMWSA-N
|
|
| Synonyms |
Ergone
|
|
| CAS | NA | |
| PubChem CID | 146157837 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 392.6 | ALogp: | 6.8 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.449 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.934 | MDCK Permeability: | 0.00000978 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.084 |
| 30% Bioavailability (F30%): | 0.46 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 99.95% |
| Volume Distribution (VD): | 2.622 | Fu: | 1.76% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.065 | CYP1A2-substrate: | 0.701 |
| CYP2C19-inhibitor: | 0.289 | CYP2C19-substrate: | 0.961 |
| CYP2C9-inhibitor: | 0.326 | CYP2C9-substrate: | 0.162 |
| CYP2D6-inhibitor: | 0.291 | CYP2D6-substrate: | 0.537 |
| CYP3A4-inhibitor: | 0.913 | CYP3A4-substrate: | 0.919 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.687 | Half-life (T1/2): | 0.076 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.347 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.125 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.163 | Maximum Recommended Daily Dose: | 0.616 |
| Skin Sensitization: | 0.687 | Carcinogencity: | 0.231 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.029 |
| Respiratory Toxicity: | 0.956 |
——————————————————————————————————————————
*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 | ||
 |
D06JPB |  |
0.379 | ||||
|
D0G8OC |  |
0.368 | ||||
|
D0G5CF |  |
0.361 | ||||
|
D0G8BV |  |
0.346 | ||||
|
D0F1UL |  |
0.346 | ||||
|
D04GJN |  |
0.298 | ||||
|
D0Z1XD |  |
0.294 | ||||
|
D06XMU |  |
0.287 | ||||
|
D07BSQ |  |
0.286 | ||||
|
D04ATM |  |
0.284 | ||||