NPs Basic Information
|
Name |
(+)-Schisanwilsonene A
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
|
|
| SMILES |
C[C@]12CC[C@@H]([C@@H]1CC=C(CC2)CO)C(C)(C)O
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|
| InChI |
InChI=1S/C15H26O2/c1-14(2,17)12-7-9-15(3)8-6-11(10-16)4-5-13(12)15/h4,12-13,16-17H,5-10H2,1-3H3/t12-,13-,15-/m0/s1
|
|
| InChIKey |
QNYUIPNTIJJURA-YDHLFZDLSA-N
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|
| Synonyms |
(+)-Schisanwilsonene A
|
|
| CAS | NA | |
| PubChem CID | 102429819 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 238.37 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.72 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.278 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.598 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.47 | Plasma Protein Binding (PPB): | 89.97% |
| Volume Distribution (VD): | 0.768 | Fu: | 9.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.081 | CYP1A2-substrate: | 0.165 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.465 |
| CYP2C9-inhibitor: | 0.049 | CYP2C9-substrate: | 0.196 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.196 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.203 |
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ADMET: Excretion
| Clearance (CL): | 7.147 | Half-life (T1/2): | 0.571 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.165 |
| Drug-inuced Liver Injury (DILI): | 0.085 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.195 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.825 |
| Eye Corrosion: | 0.421 | Eye Irritation: | 0.961 |
| Respiratory Toxicity: | 0.927 |
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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 | ||
| ENC004617 |  |
0.569 | D07QKN |  |
0.345 | ||
| ENC004622 |  |
0.492 | D0K0EK |  |
0.250 | ||
| ENC002249 |  |
0.468 | D0SC8F |  |
0.247 | ||
| ENC002248 |  |
0.468 | D0B4RU |  |
0.236 | ||
| ENC004621 |  |
0.453 | D0L2LS |  |
0.233 | ||
| ENC004618 |  |
0.444 | D0KR5B |  |
0.232 | ||
| ENC004616 |  |
0.444 | D0IX6I |  |
0.232 | ||
| ENC003142 |  |
0.435 | D0Z1XD |  |
0.230 | ||
| ENC004619 |  |
0.422 | D0R7JT |  |
0.227 | ||
| ENC006100 |  |
0.422 | D02VPX |  |
0.223 | ||