NPs Basic Information
|
Name |
3-[(E)-hept-2-enyl]-2-(hydroxymethyl)-4-(3-methylbut-2-enyl)phenol
|
| Molecular Formula | C19H28O2 | |
| IUPAC Name* |
3-[(E)-hept-2-enyl]-2-(hydroxymethyl)-4-(3-methylbut-2-enyl)phenol
|
|
| SMILES |
CCCC/C=C/CC1=C(C=CC(=C1CO)O)CC=C(C)C
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|
| InChI |
InChI=1S/C19H28O2/c1-4-5-6-7-8-9-17-16(11-10-15(2)3)12-13-19(21)18(17)14-20/h7-8,10,12-13,20-21H,4-6,9,11,14H2,1-3H3/b8-7+
|
|
| InChIKey |
YLOPCZUEHNWQPL-BQYQJAHWSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 122389748 | |
| 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: | 288.4 | ALogp: | 6.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.514 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.664 | MDCK Permeability: | 0.00003070 |
| Pgp-inhibitor: | 0.338 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.939 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.299 | Plasma Protein Binding (PPB): | 99.60% |
| Volume Distribution (VD): | 4.964 | Fu: | 1.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.318 |
| CYP2C19-inhibitor: | 0.682 | CYP2C19-substrate: | 0.112 |
| CYP2C9-inhibitor: | 0.385 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.886 | CYP2D6-substrate: | 0.888 |
| CYP3A4-inhibitor: | 0.309 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 7.26 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.361 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.9 | Carcinogencity: | 0.077 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.597 |
| Respiratory Toxicity: | 0.118 |
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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 | ||
| ENC003328 |  |
0.644 | D03LGG |  |
0.280 | ||
| ENC003327 |  |
0.573 | D0U5CE |  |
0.280 | ||
| ENC002292 |  |
0.457 | D03VFL |  |
0.259 | ||
| ENC004300 |  |
0.449 | D0K5CB |  |
0.241 | ||
| ENC004381 |  |
0.431 | D02ZJI |  |
0.241 | ||
| ENC000863 |  |
0.422 | D0O1UZ |  |
0.235 | ||
| ENC002291 |  |
0.422 | D0O2YE |  |
0.235 | ||
| ENC004246 |  |
0.384 | D0OR6A |  |
0.230 | ||
| ENC004349 |  |
0.384 | D05XQE |  |
0.229 | ||
| ENC002728 |  |
0.372 | D0SS4P |  |
0.226 | ||