NPs Basic Information
|
Name |
demethylincisterol A
|
| Molecular Formula | C21H32O3 | |
| IUPAC Name* |
6-(5,6-dimethylhept-3-en-2-yl)-3a-hydroxy-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
|
|
| SMILES |
CC(C)C(C)C=CC(C)C1CCC2C3=CC(=O)OC3(O)CCC21C
|
|
| InChI |
InChI=1S/C21H32O3/c1-13(2)14(3)6-7-15(4)16-8-9-17-18-12-19(22)24-21(18,23)11-10-20(16,17)5/h6-7,12-17,23H,8-11H2,1-5H3/b7-6+/t14-,15+,16+,17-,20+,21-/m0/s1
|
|
| InChIKey |
UINDYEKBRZRPSX-QPLMFNHESA-N
|
|
| Synonyms |
NA
|
|
| 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: | 332.48 | ALogp: | 4.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.584 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.582 | MDCK Permeability: | 0.00002160 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.085 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.357 | Plasma Protein Binding (PPB): | 97.95% |
| Volume Distribution (VD): | 1.466 | Fu: | 2.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.031 | CYP1A2-substrate: | 0.325 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.911 |
| CYP2C9-inhibitor: | 0.165 | CYP2C9-substrate: | 0.086 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.11 |
| CYP3A4-inhibitor: | 0.706 | CYP3A4-substrate: | 0.915 |
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ADMET: Excretion
| Clearance (CL): | 14.788 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.256 | AMES Toxicity: | 0.505 |
| Rat Oral Acute Toxicity: | 0.188 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.101 | Carcinogencity: | 0.105 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.116 |
| Respiratory Toxicity: | 0.476 |
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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 | ||
| ENC002324 |  |
1.000 | D06JPB |  |
0.450 | ||
| ENC006037 |  |
0.900 | D0G8OC |  |
0.450 | ||
| ENC002957 |  |
0.760 | D0G5CF |  |
0.441 | ||
| ENC004864 |  |
0.573 | D0N1TP |  |
0.336 | ||
| ENC003053 |  |
0.573 | D08SVH |  |
0.289 | ||
| ENC005610 |  |
0.573 | D01QUS |  |
0.287 | ||
| ENC006035 |  |
0.573 | D0K5WS |  |
0.277 | ||
| ENC006033 |  |
0.531 | D0Y7LD |  |
0.265 | ||
| ENC003120 |  |
0.531 | D02ZGI |  |
0.246 | ||
| ENC004906 |  |
0.531 | D0I2SD |  |
0.243 | ||