NPs Basic Information
|
Name |
3β,5α,9α-trihydroxy-(22E,24R)-ergosta-7,22-dien-6-one
|
| Molecular Formula | C28H44O4 | |
| IUPAC Name* |
17-(5,6-dimethylhept-3-en-2-yl)-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
|
|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC21C
|
|
| InChI |
InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h7-8,15,17-22,29,31-32H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,25+,26+,27+,28-/m0/s1
|
|
| InChIKey |
GUERPVMWCQXYEU-IHEPTZRRSA-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: | 444.66 | ALogp: | 4.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.52 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.668 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.105 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.014 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 97.98% |
| Volume Distribution (VD): | 1.462 | Fu: | 2.65% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.878 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.936 |
| CYP2C9-inhibitor: | 0.124 | CYP2C9-substrate: | 0.064 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.051 |
| CYP3A4-inhibitor: | 0.841 | CYP3A4-substrate: | 0.955 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.646 | Half-life (T1/2): | 0.045 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.384 |
| Rat Oral Acute Toxicity: | 0.621 | Maximum Recommended Daily Dose: | 0.329 |
| Skin Sensitization: | 0.042 | Carcinogencity: | 0.145 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.908 |
——————————————————————————————————————————
*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 | ||
| ENC004864 |  |
1.000 | D0G8OC |  |
0.469 | ||
| ENC005610 |  |
1.000 | D06JPB |  |
0.456 | ||
| ENC003053 |  |
1.000 | D0G5CF |  |
0.448 | ||
| ENC006032 |  |
0.613 | D0N1TP |  |
0.366 | ||
| ENC004757 |  |
0.589 | D01QUS |  |
0.331 | ||
| ENC004804 |  |
0.589 | D08SVH |  |
0.323 | ||
| ENC001984 |  |
0.589 | D0Y7LD |  |
0.320 | ||
| ENC005438 |  |
0.589 | D0K5WS |  |
0.302 | ||
| ENC002324 |  |
0.573 | D02ZGI |  |
0.292 | ||
| ENC004677 |  |
0.573 | D0L2LS |  |
0.291 | ||