NPs Basic Information
|
Name |
beta-Chenopodiol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
(1R,2R,4aR,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
|
|
| SMILES |
C[C@]12CCCC(=C)[C@@H]1[C@H]([C@@H](CC2)C(C)(C)O)O
|
|
| InChI |
InChI=1S/C15H26O2/c1-10-6-5-8-15(4)9-7-11(14(2,3)17)13(16)12(10)15/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1
|
|
| InChIKey |
FIUXTXZNWKOFPH-GUIRCDHDSA-N
|
|
| Synonyms |
beta-Chenopodiol; 68127-21-9
|
|
| CAS | NA | |
| PubChem CID | 12978160 | |
| 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: | 3.3 |
| 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: | -4.63 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.556 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.21 | Plasma Protein Binding (PPB): | 75.60% |
| Volume Distribution (VD): | 0.893 | Fu: | 26.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.473 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.852 |
| CYP2C9-inhibitor: | 0.084 | CYP2C9-substrate: | 0.517 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.349 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.189 |
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ADMET: Excretion
| Clearance (CL): | 5.605 | Half-life (T1/2): | 0.529 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.088 |
| Drug-inuced Liver Injury (DILI): | 0.104 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.175 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.069 |
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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 | ||
| ENC002248 |  |
0.607 | D07QKN |  |
0.351 | ||
| ENC004622 |  |
0.579 | D02VPX |  |
0.289 | ||
| ENC003269 |  |
0.468 | D0T2PL |  |
0.283 | ||
| ENC004617 |  |
0.452 | D02ZGI |  |
0.283 | ||
| ENC004616 |  |
0.429 | D05BTM |  |
0.283 | ||
| ENC004618 |  |
0.429 | D0N1TP |  |
0.257 | ||
| ENC003367 |  |
0.420 | D04VIS |  |
0.242 | ||
| ENC001079 |  |
0.410 | D0L2LS |  |
0.236 | ||
| ENC002543 |  |
0.387 | D08SVH |  |
0.233 | ||
| ENC003627 |  |
0.386 | D0G5CF |  |
0.233 | ||