NPs Basic Information
|
Name |
fortisterol
|
| Molecular Formula | C28H40O3 | |
| IUPAC Name* |
15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione
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|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=CC(=O)OC4=CC(=O)CCC4(C)C3CCC21C
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|
| InChI |
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)31-25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3/b8-7+/t18-,19+,22?,23?,24?,27+,28+/m0/s1
|
|
| InChIKey |
ZBDCBYOOVMXUHB-FBOJOXEZSA-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: | 424.63 | ALogp: | 6.6 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.378 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.897 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.991 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.072 |
| 30% Bioavailability (F30%): | 0.692 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 96.51% |
| Volume Distribution (VD): | 0.77 | Fu: | 1.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.365 |
| CYP2C19-inhibitor: | 0.299 | CYP2C19-substrate: | 0.943 |
| CYP2C9-inhibitor: | 0.345 | CYP2C9-substrate: | 0.151 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.334 |
| CYP3A4-inhibitor: | 0.857 | CYP3A4-substrate: | 0.915 |
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ADMET: Excretion
| Clearance (CL): | 15.201 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.288 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.148 |
| Skin Sensitization: | 0.434 | Carcinogencity: | 0.442 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.11 |
| Respiratory Toxicity: | 0.861 |
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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 | ||
 |
D0G8OC |  |
0.435 | ||||
|
D06JPB |  |
0.435 | ||||
|
D0G5CF |  |
0.415 | ||||
|
D0G8BV |  |
0.330 | ||||
|
D0F1UL |  |
0.330 | ||||
|
D07BSQ |  |
0.319 | ||||
|
D0N1TP |  |
0.315 | ||||
|
D06XMU |  |
0.309 | ||||
|
D04GJN |  |
0.308 | ||||
|
D0W5LS |  |
0.295 | ||||