|
Name |
2-(2,3-Epoxy-1,3-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl) benzaldehyde
|
Molecular Formula | C19H22O3 | |
IUPAC Name* |
6-[(3-butylideneoxiran-2-ylidene)methyl]-2-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
|
|
SMILES |
CCCC=C1C(=CC2=C(C(=C(C=C2)CC=C(C)C)O)C=O)O1
|
|
InChI |
InChI=1S/C19H22O3/c1-4-5-6-17-18(22-17)11-15-10-9-14(8-7-13(2)3)19(21)16(15)12-20/h6-7,9-12,21H,4-5,8H2,1-3H3
|
|
InChIKey |
BKFATRZWUAKIEO-UHFFFAOYSA-N
|
|
Synonyms |
2-(2,3-epoxy-1,3-heptadienyl)-6-hydroxy-5-(3-methyl-2-butenyl) benzaldehyde
|
|
CAS | NA | |
PubChem CID | 155907371 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
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 |
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 |
Molecular Weight: | 298.4 | ALogp: | 5.3 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 22 | QED Weighted: | 0.447 |
Caco-2 Permeability: | -4.958 | MDCK Permeability: | 0.00003470 |
Pgp-inhibitor: | 0.982 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.999 |
30% Bioavailability (F30%): | 0.977 |
Blood-Brain-Barrier Penetration (BBB): | 0.065 | Plasma Protein Binding (PPB): | 99.92% |
Volume Distribution (VD): | 5.469 | Fu: | 1.64% |
CYP1A2-inhibitor: | 0.973 | CYP1A2-substrate: | 0.191 |
CYP2C19-inhibitor: | 0.952 | CYP2C19-substrate: | 0.297 |
CYP2C9-inhibitor: | 0.821 | CYP2C9-substrate: | 0.892 |
CYP2D6-inhibitor: | 0.509 | CYP2D6-substrate: | 0.701 |
CYP3A4-inhibitor: | 0.487 | CYP3A4-substrate: | 0.15 |
Clearance (CL): | 6.46 | Half-life (T1/2): | 0.478 |
hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.694 |
Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.199 |
Rat Oral Acute Toxicity: | 0.806 | Maximum Recommended Daily Dose: | 0.839 |
Skin Sensitization: | 0.96 | Carcinogencity: | 0.374 |
Eye Corrosion: | 0.041 | Eye Irritation: | 0.86 |
Respiratory Toxicity: | 0.883 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002728 | 0.476 | D03VFL | 0.230 | ||||
ENC002292 | 0.458 | D06BLQ | 0.214 | ||||
ENC003327 | 0.440 | D0W6DG | 0.202 | ||||
ENC002291 | 0.424 | D0N1WU | 0.200 | ||||
ENC000863 | 0.407 | D05GPO | 0.200 | ||||
ENC003326 | 0.384 | D0Q0PR | 0.200 | ||||
ENC002204 | 0.378 | D06JGH | 0.198 | ||||
ENC004988 | 0.375 | D03LGG | 0.196 | ||||
ENC005183 | 0.359 | D0U5CE | 0.196 | ||||
ENC005507 | 0.357 | D00FSV | 0.188 |