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Name |
(7S,10S)-7,10-epoxysydonic acid
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Molecular Formula | C15H20O4 | |
IUPAC Name* |
3-hydroxy-4-[(2S,5S)-2-methyl-5-propan-2-yloxolan-2-yl]benzoic acid
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SMILES |
CC(C)[C@@H]1CC[C@@](O1)(C)C2=C(C=C(C=C2)C(=O)O)O
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InChI |
InChI=1S/C15H20O4/c1-9(2)13-6-7-15(3,19-13)11-5-4-10(14(17)18)8-12(11)16/h4-5,8-9,13,16H,6-7H2,1-3H3,(H,17,18)/t13-,15-/m0/s1
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InChIKey |
NRHOCPZCIVKZEG-ZFWWWQNUSA-N
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Synonyms |
(7S,10S)-7,10-epoxysydonic acid
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CAS | NA | |
PubChem CID | 146684344 | |
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: | 264.32 | ALogp: | 2.9 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.868 |
Caco-2 Permeability: | -4.767 | MDCK Permeability: | 0.00001680 |
Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.008 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.198 |
Blood-Brain-Barrier Penetration (BBB): | 0.103 | Plasma Protein Binding (PPB): | 75.22% |
Volume Distribution (VD): | 0.286 | Fu: | 22.20% |
CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.827 |
CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.091 |
CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.185 |
CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.115 |
CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.259 |
Clearance (CL): | 10.974 | Half-life (T1/2): | 0.813 |
hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.515 |
Drug-inuced Liver Injury (DILI): | 0.915 | AMES Toxicity: | 0.157 |
Rat Oral Acute Toxicity: | 0.314 | Maximum Recommended Daily Dose: | 0.059 |
Skin Sensitization: | 0.295 | Carcinogencity: | 0.117 |
Eye Corrosion: | 0.018 | Eye Irritation: | 0.48 |
Respiratory Toxicity: | 0.729 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004190 | 1.000 | D06GIP | 0.290 | ||||
ENC004193 | 0.585 | D0C4YC | 0.290 | ||||
ENC004192 | 0.585 | D01WJL | 0.290 | ||||
ENC002187 | 0.569 | D0N0RU | 0.287 | ||||
ENC002280 | 0.569 | D01CKY | 0.277 | ||||
ENC003405 | 0.565 | D07HBX | 0.258 | ||||
ENC004186 | 0.565 | D08HVR | 0.257 | ||||
ENC004187 | 0.565 | D0W6DG | 0.253 | ||||
ENC003790 | 0.552 | D0BA6T | 0.250 | ||||
ENC004350 | 0.453 | D0I3RO | 0.250 |