NPs Basic Information
|
Name |
(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
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|
| SMILES |
CC1=CCC[C@]2([C@H]1[C@H]([C@@H](CC2)C(C)(C)O)O)C
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|
| InChI |
InChI=1S/C15H26O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)13(16)12(10)15/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15-/m1/s1
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|
| InChIKey |
LBZDGNDASDARLL-GUIRCDHDSA-N
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|
| Synonyms |
alpha-Chenopodiol; 67996-31-0
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|
| CAS | NA | |
| PubChem CID | 12978158 | |
| 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: | 3.1 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.546 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.918 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.076 | Plasma Protein Binding (PPB): | 91.25% |
| Volume Distribution (VD): | 0.965 | Fu: | 7.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.074 | CYP1A2-substrate: | 0.485 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.863 |
| CYP2C9-inhibitor: | 0.102 | CYP2C9-substrate: | 0.761 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.328 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.177 |
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ADMET: Excretion
| Clearance (CL): | 6.735 | Half-life (T1/2): | 0.42 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.193 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.613 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.036 |
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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 | ||
| ENC003367 |  |
0.661 | D07QKN |  |
0.351 | ||
| ENC002249 |  |
0.607 | D0A2AJ |  |
0.250 | ||
| ENC004617 |  |
0.579 | D02VPX |  |
0.225 | ||
| ENC003142 |  |
0.517 | D0B4RU |  |
0.225 | ||
| ENC004616 |  |
0.475 | D0K0EK |  |
0.224 | ||
| ENC003269 |  |
0.468 | D0L2LS |  |
0.222 | ||
| ENC004621 |  |
0.460 | D0N1TP |  |
0.221 | ||
| ENC004622 |  |
0.452 | D0T2PL |  |
0.221 | ||
| ENC004620 |  |
0.452 | D05BTM |  |
0.221 | ||
| ENC004618 |  |
0.429 | D02ZGI |  |
0.221 | ||