NPs Basic Information
|
Name |
1-[2-[(E)-hept-2-enyl]-4-hydroxy-3-(hydroxymethyl)phenyl]-3-methylbutane-2,3-diol
|
| Molecular Formula | C19H30O4 | |
| IUPAC Name* |
1-[2-[(E)-hept-2-enyl]-4-hydroxy-3-(hydroxymethyl)phenyl]-3-methylbutane-2,3-diol
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|
| SMILES |
CCCC/C=C/CC1=C(C=CC(=C1CO)O)CC(C(C)(C)O)O
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|
| InChI |
InChI=1S/C19H30O4/c1-4-5-6-7-8-9-15-14(12-18(22)19(2,3)23)10-11-17(21)16(15)13-20/h7-8,10-11,18,20-23H,4-6,9,12-13H2,1-3H3/b8-7+
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|
| InChIKey |
BTIKLCIMWAKSAN-BQYQJAHWSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 122389750 | |
| 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: | 322.4 | ALogp: | 3.6 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.413 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.452 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.165 | 20% Bioavailability (F20%): | 0.964 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.726 | Plasma Protein Binding (PPB): | 93.80% |
| Volume Distribution (VD): | 0.342 | Fu: | 6.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.325 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.162 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.901 |
| CYP2D6-inhibitor: | 0.431 | CYP2D6-substrate: | 0.747 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 6.793 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.02 | AMES Toxicity: | 0.066 |
| Rat Oral Acute Toxicity: | 0.096 | Maximum Recommended Daily Dose: | 0.039 |
| Skin Sensitization: | 0.625 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.119 |
| Respiratory Toxicity: | 0.024 |
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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 | ||
| ENC003326 |  |
0.644 | D02ZJI |  |
0.321 | ||
| ENC004381 |  |
0.408 | D0K5CB |  |
0.321 | ||
| ENC003327 |  |
0.386 | D0SS4P |  |
0.305 | ||
| ENC004090 |  |
0.366 | D0U5CE |  |
0.268 | ||
| ENC005504 |  |
0.355 | D03LGG |  |
0.268 | ||
| ENC004378 |  |
0.353 | D08HUC |  |
0.230 | ||
| ENC004379 |  |
0.341 | D06FEA |  |
0.224 | ||
| ENC004787 |  |
0.333 | D06KYN |  |
0.221 | ||
| ENC005607 |  |
0.330 | D07MUN |  |
0.218 | ||
| ENC003028 |  |
0.319 | D0Q2XF |  |
0.215 | ||