NPs Basic Information
|
Name |
4-hydroxy-17-methylincisterol
|
| Molecular Formula | C22H34O3 | |
| IUPAC Name* |
6-(5,6-dimethylhept-3-en-2-yl)-3a-hydroxy-5a-methyl-5,6,7,8,9,9a-hexahydro-4H-benzo[e][1]benzofuran-2-one
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|
| SMILES |
CC(C)C(C)C=CC(C)C1CCCC2C3=CC(=O)OC3(O)CCC21C
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|
| InChI |
InChI=1S/C22H34O3/c1-14(2)15(3)9-10-16(4)17-7-6-8-18-19-13-20(23)25-22(19,24)12-11-21(17,18)5/h9-10,13-18,24H,6-8,11-12H2,1-5H3/b10-9+/t15-,16+,17+,18?,21+,22-/m0/s1
|
|
| InChIKey |
CCCJZKFIQDLKHO-YGQSWGKDSA-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: | 346.51 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.559 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.606 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.017 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.172 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.379 | Plasma Protein Binding (PPB): | 98.18% |
| Volume Distribution (VD): | 1.467 | Fu: | 2.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.329 |
| CYP2C19-inhibitor: | 0.068 | CYP2C19-substrate: | 0.906 |
| CYP2C9-inhibitor: | 0.245 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.09 |
| CYP3A4-inhibitor: | 0.795 | CYP3A4-substrate: | 0.915 |
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ADMET: Excretion
| Clearance (CL): | 14.317 | Half-life (T1/2): | 0.051 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.254 | AMES Toxicity: | 0.462 |
| Rat Oral Acute Toxicity: | 0.157 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.135 | Carcinogencity: | 0.095 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.122 |
| Respiratory Toxicity: | 0.491 |
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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 | ||
| ENC004677 |  |
0.900 | D06JPB |  |
0.437 | ||
| ENC002324 |  |
0.900 | D0G8OC |  |
0.437 | ||
| ENC002957 |  |
0.688 | D0G5CF |  |
0.429 | ||
| ENC006035 |  |
0.540 | D0N1TP |  |
0.327 | ||
| ENC003053 |  |
0.540 | D08SVH |  |
0.282 | ||
| ENC005610 |  |
0.540 | D01QUS |  |
0.280 | ||
| ENC004864 |  |
0.540 | D0K5WS |  |
0.270 | ||
| ENC006033 |  |
0.500 | D0Y7LD |  |
0.258 | ||
| ENC003120 |  |
0.500 | D0I2SD |  |
0.248 | ||
| ENC004906 |  |
0.500 | D0Z1XD |  |
0.240 | ||