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Name |
6-((1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl)-2,4-dihydroxy-3-methylbenzaldehyde
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Molecular Formula | C16H20O3 | |
IUPAC Name* |
2,4-dihydroxy-3-methyl-6-(5-methylhepta-1,3-dienyl)benzaldehyde
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SMILES |
CCC(C)C=CC=Cc1cc(O)c(C)c(O)c1C=O
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InChI |
InChI=1S/C16H20O3/c1-4-11(2)7-5-6-8-13-9-15(18)12(3)16(19)14(13)10-17/h5-11,18-19H,4H2,1-3H3/b7-5+,8-6+
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InChIKey |
ZSKPTODFJYHWBV-KQQUZDAGSA-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: | 260.33 | ALogp: | 3.8 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 19 | QED Weighted: | 0.605 |
Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00002390 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.071 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.467 | Plasma Protein Binding (PPB): | 98.27% |
Volume Distribution (VD): | 2.069 | Fu: | 1.15% |
CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.872 |
CYP2C19-inhibitor: | 0.085 | CYP2C19-substrate: | 0.514 |
CYP2C9-inhibitor: | 0.151 | CYP2C9-substrate: | 0.861 |
CYP2D6-inhibitor: | 0.42 | CYP2D6-substrate: | 0.868 |
CYP3A4-inhibitor: | 0.227 | CYP3A4-substrate: | 0.308 |
Clearance (CL): | 8.16 | Half-life (T1/2): | 0.553 |
hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.287 |
Drug-inuced Liver Injury (DILI): | 0.085 | AMES Toxicity: | 0.691 |
Rat Oral Acute Toxicity: | 0.825 | Maximum Recommended Daily Dose: | 0.939 |
Skin Sensitization: | 0.945 | Carcinogencity: | 0.671 |
Eye Corrosion: | 0.065 | Eye Irritation: | 0.91 |
Respiratory Toxicity: | 0.899 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC006056 | 0.493 | D06JGH | 0.240 | ||||
ENC005368 | 0.471 | D05QDC | 0.237 | ||||
ENC001359 | 0.464 | D0B1IP | 0.235 | ||||
ENC004148 | 0.458 | D08HUC | 0.231 | ||||
ENC005507 | 0.425 | D0Z1WA | 0.213 | ||||
ENC002728 | 0.405 | D06GIP | 0.212 | ||||
ENC005051 | 0.384 | D0J1VY | 0.198 | ||||
ENC004248 | 0.382 | D0I8FI | 0.197 | ||||
ENC005183 | 0.369 | D0V9EN | 0.194 | ||||
ENC005052 | 0.368 | D03LGG | 0.191 |