NPs Basic Information
|
Name |
(-)-brassicadiol
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
2-[7-(hydroxymethyl)-6-prop-2-enyl-2,3-dihydro-1-benzofuran-2-yl]propan-2-ol
|
|
| SMILES |
C=CCc1ccc2c(c1CO)OC(C(C)(C)O)C2
|
|
| InChI |
InChI=1S/C15H20O3/c1-4-5-10-6-7-11-8-13(15(2,3)17)18-14(11)12(10)9-16/h4,6-7,13,16-17H,1,5,8-9H2,2-3H3/t13-/m1/s1
|
|
| InChIKey |
ATVLINSLODVWHN-CYBMUJFWSA-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: | 248.32 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.805 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.337 | MDCK Permeability: | 0.00002600 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.183 |
| 30% Bioavailability (F30%): | 0.044 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.969 | Plasma Protein Binding (PPB): | 81.05% |
| Volume Distribution (VD): | 0.833 | Fu: | 9.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.173 | CYP1A2-substrate: | 0.171 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.53 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.647 |
| CYP2D6-inhibitor: | 0.335 | CYP2D6-substrate: | 0.864 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.437 |
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ADMET: Excretion
| Clearance (CL): | 8.108 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.09 |
| Rat Oral Acute Toxicity: | 0.15 | Maximum Recommended Daily Dose: | 0.129 |
| Skin Sensitization: | 0.434 | Carcinogencity: | 0.731 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.018 |
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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 | ||
| ENC004088 |  |
0.667 | D02ZJI |  |
0.253 | ||
| ENC004087 |  |
0.613 | D0K5CB |  |
0.253 | ||
| ENC006084 |  |
0.581 | D0X3FX |  |
0.245 | ||
| ENC002986 |  |
0.406 | D0SS4P |  |
0.237 | ||
| ENC003153 |  |
0.394 | D05SHK |  |
0.225 | ||
| ENC005448 |  |
0.337 | D07MUN |  |
0.224 | ||
| ENC003328 |  |
0.306 | D0H2JP |  |
0.212 | ||
| ENC002310 |  |
0.304 | D06AWE |  |
0.212 | ||
| ENC002504 |  |
0.304 | D0WE3O |  |
0.211 | ||
| ENC002640 |  |
0.299 | D02NSF |  |
0.207 | ||