NPs Basic Information
|
Name |
(2S,3S,4E)-hepta-4,6-diene-2,3-diol
|
| Molecular Formula | C7H12O2 | |
| IUPAC Name* |
(2R,3R,4E)-hepta-4,6-diene-2,3-diol
|
|
| SMILES |
C[C@H]([C@@H](/C=C/C=C)O)O
|
|
| InChI |
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-9H,1H2,2H3/b5-4+/t6-,7-/m1/s1
|
|
| InChIKey |
GNWBKRGDJREVRW-XIMOZBJHSA-N
|
|
| Synonyms |
(2S,3S,4E)-hepta-4,6-diene-2,3-diol
|
|
| CAS | NA | |
| PubChem CID | 156581778 | |
| 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: | 128.17 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.553 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.552 | MDCK Permeability: | 0.00003950 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.237 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.191 | Plasma Protein Binding (PPB): | 15.00% |
| Volume Distribution (VD): | 0.839 | Fu: | 75.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.078 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.819 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.768 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 3.037 | Half-life (T1/2): | 0.776 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.441 | AMES Toxicity: | 0.571 |
| Rat Oral Acute Toxicity: | 0.637 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.693 | Carcinogencity: | 0.527 |
| Eye Corrosion: | 0.537 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.875 |
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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 | ||
| ENC005823 |  |
0.429 | D08QGD |  |
0.194 | ||
| ENC005818 |  |
0.429 | D00ZOF |  |
0.156 | ||
| ENC005819 |  |
0.429 | D02OAV |  |
0.152 | ||
| ENC005822 |  |
0.429 | D0Q9YT |  |
0.150 | ||
| ENC001709 |  |
0.412 | D04EYC |  |
0.146 | ||
| ENC005820 |  |
0.409 | D0S2IQ |  |
0.145 | ||
| ENC005821 |  |
0.409 | D05ZTH |  |
0.145 | ||
| ENC005840 |  |
0.333 | D0X2MB |  |
0.134 | ||
| ENC001011 |  |
0.333 | D0N3NO |  |
0.128 | ||
| ENC000016 |  |
0.333 | D01QUS |  |
0.128 | ||