NPs Basic Information
|
Name |
(22E,24R)-stigmasta-5,7,22-trien-3-β-ol
|
| Molecular Formula | C29H46O | |
| IUPAC Name* |
17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
|
|
| SMILES |
CCC(C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C)C(C)C
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|
| InChI |
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23?,25?,26?,27?,28+,29-/m1/s1
|
|
| InChIKey |
OQMZNAMGEHIHNN-CYVBARHTSA-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: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.449 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.766 | MDCK Permeability: | 0.00000751 |
| Pgp-inhibitor: | 0.98 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.585 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.621 | Plasma Protein Binding (PPB): | 99.95% |
| Volume Distribution (VD): | 1.565 | Fu: | 1.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.577 |
| CYP2C19-inhibitor: | 0.089 | CYP2C19-substrate: | 0.97 |
| CYP2C9-inhibitor: | 0.119 | CYP2C9-substrate: | 0.083 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.301 |
| CYP3A4-inhibitor: | 0.266 | CYP3A4-substrate: | 0.917 |
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ADMET: Excretion
| Clearance (CL): | 13.668 | Half-life (T1/2): | 0.026 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.417 | Maximum Recommended Daily Dose: | 0.666 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.903 |
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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 | ||
| ENC005707 |  |
0.852 | D0Y7LD |  |
0.469 | ||
| ENC004738 |  |
0.852 | D0G8OC |  |
0.468 | ||
| ENC001092 |  |
0.852 | D06JPB |  |
0.430 | ||
| ENC005270 |  |
0.737 | D0G5CF |  |
0.410 | ||
| ENC005258 |  |
0.734 | D0N1TP |  |
0.375 | ||
| ENC001545 |  |
0.660 | D01QUS |  |
0.350 | ||
| ENC005016 |  |
0.650 | D0B4RU |  |
0.349 | ||
| ENC002892 |  |
0.640 | D0K5WS |  |
0.342 | ||
| ENC004803 |  |
0.595 | D08SVH |  |
0.341 | ||
| ENC004735 |  |
0.567 | D0K0EK |  |
0.327 | ||