NPs Basic Information
|
Name |
hamanasol A
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
|
|
| SMILES |
CC1=CC2C(C(C)C)CCC(C)(O)C2CC1=O
|
|
| InChI |
InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13-,15+/m0/s1
|
|
| InChIKey |
XZKNRQNOZWYUMT-PWNZVWSESA-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: | 236.35 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.753 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.507 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.087 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.959 | Plasma Protein Binding (PPB): | 85.17% |
| Volume Distribution (VD): | 0.661 | Fu: | 17.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.637 |
| CYP2C19-inhibitor: | 0.279 | CYP2C19-substrate: | 0.896 |
| CYP2C9-inhibitor: | 0.28 | CYP2C9-substrate: | 0.226 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.246 |
| CYP3A4-inhibitor: | 0.191 | CYP3A4-substrate: | 0.559 |
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ADMET: Excretion
| Clearance (CL): | 17.974 | Half-life (T1/2): | 0.324 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.475 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.118 | Maximum Recommended Daily Dose: | 0.336 |
| Skin Sensitization: | 0.611 | Carcinogencity: | 0.154 |
| Eye Corrosion: | 0.023 | Eye Irritation: | 0.169 |
| Respiratory Toxicity: | 0.294 |
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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 | ||
| ENC002017 |  |
0.630 | D04GJN |  |
0.314 | ||
| ENC005929 |  |
0.607 | D04CSZ |  |
0.298 | ||
| ENC005930 |  |
0.607 | D0V2JK |  |
0.266 | ||
| ENC003050 |  |
0.452 | D0H1QY |  |
0.254 | ||
| ENC003125 |  |
0.443 | D0G8BV |  |
0.253 | ||
| ENC003266 |  |
0.418 | D06AEO |  |
0.247 | ||
| ENC004915 |  |
0.418 | D0Q6NZ |  |
0.247 | ||
| ENC004664 |  |
0.415 | D0Z1XD |  |
0.247 | ||
| ENC000535 |  |
0.410 | D0I2SD |  |
0.242 | ||
| ENC001779 |  |
0.385 | D0K0EK |  |
0.238 | ||