NPs Basic Information
|
Name |
pinophol E
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
6,7-dihydroxy-2-prop-1-enylocta-2,4-dienal
|
|
| SMILES |
CC=CC(C=O)=CC=CC(O)C(C)O
|
|
| InChI |
InChI=1S/C11H16O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-9,11,13-14H,1-2H3/b5-3-,7-4+,10-6-/t9-,11-/m1/s1
|
|
| InChIKey |
PNXFFHJDTJJMLS-SJBVPXLXSA-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: | 196.25 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.397 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.485 | MDCK Permeability: | 0.00003410 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.097 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 51.39% |
| Volume Distribution (VD): | 0.578 | Fu: | 60.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.102 | CYP1A2-substrate: | 0.456 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.518 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.11 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.175 | CYP3A4-substrate: | 0.215 |
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ADMET: Excretion
| Clearance (CL): | 6.702 | Half-life (T1/2): | 0.839 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.244 | AMES Toxicity: | 0.877 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.959 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.985 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.775 |
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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 |  |
1.000 | D08QGD |  |
0.186 | ||
| ENC005820 |  |
0.617 | D00DKK |  |
0.171 | ||
| ENC005821 |  |
0.617 | D0G3PI |  |
0.171 | ||
| ENC005818 |  |
0.609 | D02DGU |  |
0.171 | ||
| ENC005819 |  |
0.609 | D0N3NO |  |
0.168 | ||
| ENC004318 |  |
0.429 | D05QDC |  |
0.161 | ||
| ENC005534 |  |
0.423 | D0S7WX |  |
0.160 | ||
| ENC005840 |  |
0.370 | D05ZTH |  |
0.160 | ||
| ENC005839 |  |
0.370 | D00ZOF |  |
0.159 | ||
| ENC001740 |  |
0.347 | D0T3NY |  |
0.147 | ||