NPs Basic Information
|
Name |
pinophol B
|
| Molecular Formula | C11H18O3 | |
| IUPAC Name* |
7-prop-1-enylocta-4,6-diene-2,3,8-triol
|
|
| SMILES |
CC=CC(=CC=CC(O)C(C)O)CO
|
|
| InChI |
InChI=1S/C11H18O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-7,9,11-14H,8H2,1-2H3/b5-3-,7-4+,10-6-/t9-,11+/m1/s1
|
|
| InChIKey |
JXVKWROCOZZCMK-RDAPGITPSA-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: | 198.26 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.581 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.746 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.052 |
| Human Intestinal Absorption (HIA): | 0.497 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.049 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.652 | Plasma Protein Binding (PPB): | 39.06% |
| Volume Distribution (VD): | 1.027 | Fu: | 50.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.751 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.3 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.679 |
| CYP3A4-inhibitor: | 0.002 | CYP3A4-substrate: | 0.179 |
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ADMET: Excretion
| Clearance (CL): | 2.362 | Half-life (T1/2): | 0.844 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.613 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.627 |
| Rat Oral Acute Toxicity: | 0.723 | Maximum Recommended Daily Dose: | 0.918 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.474 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.228 |
| Respiratory Toxicity: | 0.914 |
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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 | ||
| ENC005818 |  |
1.000 | D06HZY |  |
0.196 | ||
| ENC005821 |  |
0.617 | D0N3NO |  |
0.181 | ||
| ENC005820 |  |
0.617 | D0S7WX |  |
0.175 | ||
| ENC005823 |  |
0.609 | D05ZTH |  |
0.172 | ||
| ENC005839 |  |
0.609 | D0VM8K |  |
0.164 | ||
| ENC005822 |  |
0.609 | D08QGD |  |
0.159 | ||
| ENC005835 |  |
0.480 | D0P7EK |  |
0.155 | ||
| ENC004318 |  |
0.429 | D09MXS |  |
0.155 | ||
| ENC005534 |  |
0.396 | D02KFP |  |
0.155 | ||
| ENC003778 |  |
0.370 | D07SJT |  |
0.154 | ||