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Name |
pinophol F
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Molecular Formula | C11H16O3 | |
IUPAC Name* |
6,7-dihydroxy-2-prop-1-enylocta-2,4-dienal
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SMILES |
CC=CC(C=O)=CC=CC(O)C(C)O
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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
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InChIKey |
PNXFFHJDTJJMLS-TWSRVPKXSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 51.39% |
Volume Distribution (VD): | 0.578 | Fu: | 60.59% |
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 |
Clearance (CL): | 6.702 | Half-life (T1/2): | 0.839 |
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 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005821 | ![]() |
1.000 | D08QGD | ![]() |
0.186 | ||
ENC005818 | ![]() |
0.617 | D00DKK | ![]() |
0.171 | ||
ENC005822 | ![]() |
0.617 | D0G3PI | ![]() |
0.171 | ||
ENC005534 | ![]() |
0.462 | D02DGU | ![]() |
0.171 | ||
ENC004318 | ![]() |
0.409 | D0N3NO | ![]() |
0.168 | ||
ENC005839 | ![]() |
0.382 | D05QDC | ![]() |
0.161 | ||
ENC005835 | ![]() |
0.357 | D0S7WX | ![]() |
0.160 | ||
ENC002791 | ![]() |
0.313 | D05ZTH | ![]() |
0.160 | ||
ENC005840 | ![]() |
0.310 | D00ZOF | ![]() |
0.159 | ||
ENC003192 | ![]() |
0.301 | D0T3NY | ![]() |
0.147 |