NPs Basic Information
|
Name |
(22E)-23-methyllergosta-5,7,22-trien-3β-ol
|
| Molecular Formula | C29H46O | |
| IUPAC Name* |
10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
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|
| SMILES |
CC(=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C(C)C
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|
| InChI |
InChI=1S/C29H46O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h8-9,16,18,20-21,23,25-27,30H,10-15,17H2,1-7H3/b19-16+/t20-,21-,23+,25?,26?,27?,28+,29-/m1/s1
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|
| InChIKey |
MNBTWOPOWPOHGH-VUQSZUORSA-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: | 410.69 | ALogp: | 7.7 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.459 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00000876 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.539 |
| 30% Bioavailability (F30%): | 0.881 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.824 | Plasma Protein Binding (PPB): | 99.92% |
| Volume Distribution (VD): | 2.074 | Fu: | 1.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.505 |
| CYP2C19-inhibitor: | 0.085 | CYP2C19-substrate: | 0.975 |
| CYP2C9-inhibitor: | 0.123 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.236 |
| CYP3A4-inhibitor: | 0.279 | CYP3A4-substrate: | 0.92 |
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ADMET: Excretion
| Clearance (CL): | 14.743 | Half-life (T1/2): | 0.016 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.115 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.034 |
| Rat Oral Acute Toxicity: | 0.493 | Maximum Recommended Daily Dose: | 0.613 |
| Skin Sensitization: | 0.085 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.882 |
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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 | ||
| ENC004738 |  |
0.780 | D0Y7LD |  |
0.435 | ||
| ENC005707 |  |
0.780 | D0G8OC |  |
0.421 | ||
| ENC001092 |  |
0.780 | D06JPB |  |
0.385 | ||
| ENC005238 |  |
0.737 | D0B4RU |  |
0.377 | ||
| ENC005258 |  |
0.688 | D0G5CF |  |
0.367 | ||
| ENC002892 |  |
0.552 | D0K0EK |  |
0.330 | ||
| ENC004803 |  |
0.536 | D08SVH |  |
0.323 | ||
| ENC004858 |  |
0.532 | D0N1TP |  |
0.323 | ||
| ENC002665 |  |
0.514 | D0K5WS |  |
0.322 | ||
| ENC004735 |  |
0.514 | D01QUS |  |
0.299 | ||