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Name |
Anhydrobrazilic acid
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Molecular Formula | C12H10O5 | |
IUPAC Name* |
2-(7-methoxy-4-oxochromen-3-yl)acetic acid
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SMILES |
COC1=CC2=C(C=C1)C(=O)C(=CO2)CC(=O)O
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InChI |
InChI=1S/C12H10O5/c1-16-8-2-3-9-10(5-8)17-6-7(12(9)15)4-11(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
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InChIKey |
KVQVEJPIQHNLTM-UHFFFAOYSA-N
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Synonyms |
ANHYDROBRAZILIC ACID; KBio1_001382; 29107-21-9; Spectrum_000603; SpecPlus_000342; Spectrum2_000196; Spectrum3_000184; Spectrum4_001502; Spectrum5_000263; BSPBio_001707; KBioGR_002163; KBioSS_001083; SPECTRUM200457; DivK1c_006438; SPBio_000151; CHEMBL3039171; KBio2_001083; KBio2_003651; KBio2_006219; KBio3_001207; DTXSID30401728; CHEBI:113533; CCG-38402; SDCCGMLS-0066377.P001; NCGC00095480-01; NCGC00095480-02; NCGC00179068-01; 2-(7-Methoxy-4-oxo-4H-chromen-3-yl)acetic acid; SR-05000002477; 2-(7-methoxy-4-oxo-1-benzopyran-3-yl)acetic acid; SR-05000002477-1; BRD-K78414110-001-02-8; BRD-K78414110-001-03-6; Q27194423
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CAS | 29107-21-9 | |
PubChem CID | 4303260 | |
ChEMBL ID | CHEMBL3039171 |
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: | 234.2 | ALogp: | 1.0 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 17 | QED Weighted: | 0.878 |
Caco-2 Permeability: | -4.749 | MDCK Permeability: | 0.00001980 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.786 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.067 |
Blood-Brain-Barrier Penetration (BBB): | 0.098 | Plasma Protein Binding (PPB): | 87.97% |
Volume Distribution (VD): | 0.278 | Fu: | 11.07% |
CYP1A2-inhibitor: | 0.139 | CYP1A2-substrate: | 0.748 |
CYP2C19-inhibitor: | 0.076 | CYP2C19-substrate: | 0.067 |
CYP2C9-inhibitor: | 0.109 | CYP2C9-substrate: | 0.931 |
CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.587 |
CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.108 |
Clearance (CL): | 4.443 | Half-life (T1/2): | 0.902 |
hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.403 |
Drug-inuced Liver Injury (DILI): | 0.928 | AMES Toxicity: | 0.06 |
Rat Oral Acute Toxicity: | 0.529 | Maximum Recommended Daily Dose: | 0.029 |
Skin Sensitization: | 0.273 | Carcinogencity: | 0.686 |
Eye Corrosion: | 0.014 | Eye Irritation: | 0.204 |
Respiratory Toxicity: | 0.096 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004142 | ![]() |
0.412 | D0R2OA | ![]() |
0.372 | ||
ENC002179 | ![]() |
0.406 | D0R1RS | ![]() |
0.365 | ||
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0.391 | D0AN7B | ![]() |
0.357 | ||
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0.391 | D0DJ1B | ![]() |
0.343 | ||
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0.319 | ||
ENC002479 | ![]() |
0.349 | D07JGT | ![]() |
0.310 | ||
ENC000078 | ![]() |
0.348 | D04YMH | ![]() |
0.308 | ||
ENC005908 | ![]() |
0.338 | D02XJY | ![]() |
0.297 | ||
ENC001052 | ![]() |
0.333 | D02DPU | ![]() |
0.296 | ||
ENC000043 | ![]() |
0.333 | D0U1OM | ![]() |
0.291 |