NPs Basic Information
|
Name |
pinophol D
|
| Molecular Formula | C11H16O4 | |
| IUPAC Name* |
6,7-dihydroxy-2-prop-1-enylocta-2,4-dienoicacid
|
|
| SMILES |
CC=CC(=CC=CC(O)C(C)O)C(=O)O
|
|
| InChI |
InChI=1S/C11H16O4/c1-3-5-9(11(14)15)6-4-7-10(13)8(2)12/h3-8,10,12-13H,1-2H3,(H,14,15)/b5-3-,7-4+,9-6+/t8-,10+/m1/s1
|
|
| InChIKey |
YAIIKHRUYTWTPW-VPPFBLPHSA-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: | 212.24 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.474 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.224 | MDCK Permeability: | 0.00021434 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.373 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.701 | Plasma Protein Binding (PPB): | 72.47% |
| Volume Distribution (VD): | 0.28 | Fu: | 26.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.168 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.056 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.061 |
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ADMET: Excretion
| Clearance (CL): | 2.637 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.225 |
| Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.303 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.944 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.464 |
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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 | ||
 |
D08QGD |  |
0.233 | ||||
|
D0N3NO |  |
0.202 | ||||
|
D0G3PI |  |
0.195 | ||||
|
D00DKK |  |
0.195 | ||||
|
D02DGU |  |
0.195 | ||||
|
D05ZTH |  |
0.194 | ||||
|
D07SJT |  |
0.185 | ||||
|
D05QDC |  |
0.184 | ||||
|
D09PUL |  |
0.182 | ||||
|
D0G4JI |  |
0.182 | ||||