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Name |
4,6-demethylsorbicillin
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Molecular Formula | C12H12O3 | |
IUPAC Name* |
1-(2,4-dihydroxyphenyl)hexa-2,4-dien-1-one
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SMILES |
CC=CC=CC(=O)c1ccc(O)cc1O
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InChI |
InChI=1S/C12H12O3/c1-2-3-4-5-11(14)10-7-6-9(13)8-12(10)15/h2-8,13,15H,1H3/b3-2+,5-4+
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InChIKey |
WHTIGFLQSYVJEO-MQQKCMAXSA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 204.22 | ALogp: | 2.4 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.451 |
Caco-2 Permeability: | -4.676 | MDCK Permeability: | 0.00001820 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.06 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.014 |
Blood-Brain-Barrier Penetration (BBB): | 0.181 | Plasma Protein Binding (PPB): | 96.39% |
Volume Distribution (VD): | 0.592 | Fu: | 2.49% |
CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.646 |
CYP2C19-inhibitor: | 0.297 | CYP2C19-substrate: | 0.064 |
CYP2C9-inhibitor: | 0.376 | CYP2C9-substrate: | 0.926 |
CYP2D6-inhibitor: | 0.731 | CYP2D6-substrate: | 0.88 |
CYP3A4-inhibitor: | 0.377 | CYP3A4-substrate: | 0.163 |
Clearance (CL): | 11.034 | Half-life (T1/2): | 0.851 |
hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.415 |
Drug-inuced Liver Injury (DILI): | 0.492 | AMES Toxicity: | 0.879 |
Rat Oral Acute Toxicity: | 0.893 | Maximum Recommended Daily Dose: | 0.935 |
Skin Sensitization: | 0.955 | Carcinogencity: | 0.634 |
Eye Corrosion: | 0.277 | Eye Irritation: | 0.967 |
Respiratory Toxicity: | 0.739 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002913 | ![]() |
0.617 | D01WJL | ![]() |
0.373 | ||
ENC000069 | ![]() |
0.522 | D0V9EN | ![]() |
0.357 | ||
ENC001748 | ![]() |
0.509 | D0S2BT | ![]() |
0.340 | ||
ENC000344 | ![]() |
0.458 | D0C4YC | ![]() |
0.321 | ||
ENC002528 | ![]() |
0.458 | D0BA6T | ![]() |
0.290 | ||
ENC001848 | ![]() |
0.456 | D0YF3X | ![]() |
0.288 | ||
ENC002581 | ![]() |
0.455 | D0U0OT | ![]() |
0.286 | ||
ENC000097 | ![]() |
0.429 | D07HBX | ![]() |
0.283 | ||
ENC004178 | ![]() |
0.410 | D08HVR | ![]() |
0.279 | ||
ENC005051 | ![]() |
0.400 | D0P7JZ | ![]() |
0.277 |