NPs Basic Information
|
Name |
6-hydroxy-2-[(E)-6-hydroxyhept-2-enyl]-3-(3-methylbut-2-enyl)benzaldehyde
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| Molecular Formula | C19H26O3 | |
| IUPAC Name* |
6-hydroxy-2-[(E)-6-hydroxyhept-2-enyl]-3-(3-methylbut-2-enyl)benzaldehyde
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|
| SMILES |
CC(CC/C=C/CC1=C(C=CC(=C1C=O)O)CC=C(C)C)O
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| InChI |
InChI=1S/C19H26O3/c1-14(2)9-10-16-11-12-19(22)18(13-20)17(16)8-6-4-5-7-15(3)21/h4,6,9,11-13,15,21-22H,5,7-8,10H2,1-3H3/b6-4+
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|
| InChIKey |
SZMUWEOHWITNQS-GQCTYLIASA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 122389749 | |
| 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: | 302.4 | ALogp: | 4.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.544 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.726 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.051 |
| Human Intestinal Absorption (HIA): | 0.134 | 20% Bioavailability (F20%): | 0.145 |
| 30% Bioavailability (F30%): | 0.318 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.614 | Plasma Protein Binding (PPB): | 97.74% |
| Volume Distribution (VD): | 3.545 | Fu: | 1.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.325 |
| CYP2C19-inhibitor: | 0.696 | CYP2C19-substrate: | 0.544 |
| CYP2C9-inhibitor: | 0.58 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.604 | CYP2D6-substrate: | 0.835 |
| CYP3A4-inhibitor: | 0.413 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 11.349 | Half-life (T1/2): | 0.499 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.805 |
| Drug-inuced Liver Injury (DILI): | 0.115 | AMES Toxicity: | 0.793 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.89 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.748 |
| Eye Corrosion: | 0.133 | Eye Irritation: | 0.875 |
| Respiratory Toxicity: | 0.844 |
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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 |  |
0.573 | D03LGG |  |
0.274 | ||
| ENC002291 |  |
0.463 | D0U5CE |  |
0.274 | ||
| ENC002292 |  |
0.446 | D0K5CB |  |
0.235 | ||
| ENC004246 |  |
0.440 | D02ZJI |  |
0.235 | ||
| ENC002728 |  |
0.429 | D03VFL |  |
0.232 | ||
| ENC003578 |  |
0.427 | D0M1PQ |  |
0.229 | ||
| ENC004988 |  |
0.420 | D0A8XN |  |
0.221 | ||
| ENC005353 |  |
0.400 | D0SS4P |  |
0.221 | ||
| ENC004304 |  |
0.398 | D08HUC |  |
0.221 | ||
| ENC000863 |  |
0.395 | D0I8FI |  |
0.220 | ||