NPs Basic Information
|
Name |
Amorpha-4,9-dien-2-ol
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
(5R)-3,8-dimethyl-5-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalen-1-ol
|
|
| SMILES |
CC1=CC2[C@H](CC=C(C2C(C1)O)C)C(C)C
|
|
| InChI |
InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h5,7,9,12-16H,6,8H2,1-4H3/t12-,13?,14?,15?/m1/s1
|
|
| InChIKey |
STLBTFMCSOXEAQ-AUXXQLBISA-N
|
|
| Synonyms |
Amorpha-4,9-dien-2-ol
|
|
| CAS | NA | |
| PubChem CID | 91747869 | |
| 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: | 220.35 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.654 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.363 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.749 |
| 30% Bioavailability (F30%): | 0.698 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.412 | Plasma Protein Binding (PPB): | 95.90% |
| Volume Distribution (VD): | 3.035 | Fu: | 3.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.227 | CYP1A2-substrate: | 0.44 |
| CYP2C19-inhibitor: | 0.054 | CYP2C19-substrate: | 0.887 |
| CYP2C9-inhibitor: | 0.119 | CYP2C9-substrate: | 0.448 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.153 |
| CYP3A4-inhibitor: | 0.21 | CYP3A4-substrate: | 0.431 |
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ADMET: Excretion
| Clearance (CL): | 15.154 | Half-life (T1/2): | 0.174 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.313 |
| Drug-inuced Liver Injury (DILI): | 0.266 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.197 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.063 | Carcinogencity: | 0.12 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.193 |
| Respiratory Toxicity: | 0.067 |
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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 | ||
| ENC002223 |  |
0.585 | D04CSZ |  |
0.309 | ||
| ENC000831 |  |
0.585 | D06WTZ |  |
0.206 | ||
| ENC002224 |  |
0.585 | D06GIP |  |
0.200 | ||
| ENC004007 |  |
0.400 | D0R2KF |  |
0.190 | ||
| ENC000763 |  |
0.385 | D0Y7LD |  |
0.189 | ||
| ENC000762 |  |
0.385 | D0K0EK |  |
0.186 | ||
| ENC003087 |  |
0.377 | D0A3HB |  |
0.185 | ||
| ENC000535 |  |
0.377 | D05SHK |  |
0.184 | ||
| ENC005929 |  |
0.375 | D04GJN |  |
0.181 | ||
| ENC005930 |  |
0.375 | D0H0ND |  |
0.179 | ||