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Name |
Vertixanthone
|
Molecular Formula | C15H10O5 | |
IUPAC Name* |
methyl 8-hydroxy-9-oxoxanthene-1-carboxylate
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|
SMILES |
COC(=O)C1=C2C(=CC=C1)OC3=CC=CC(=C3C2=O)O
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|
InChI |
InChI=1S/C15H10O5/c1-19-15(18)8-4-2-6-10-12(8)14(17)13-9(16)5-3-7-11(13)20-10/h2-7,16H,1H3
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|
InChIKey |
HXAFEJLAMMEJCI-UHFFFAOYSA-N
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|
Synonyms |
Vertixanthone; 120461-93-0
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|
CAS | NA | |
PubChem CID | 14309393 | |
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: | 270.24 | ALogp: | 3.0 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 20 | QED Weighted: | 0.542 |
Caco-2 Permeability: | -4.835 | MDCK Permeability: | 0.00002660 |
Pgp-inhibitor: | 0.031 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.915 |
Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 90.32% |
Volume Distribution (VD): | 0.741 | Fu: | 9.43% |
CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.882 |
CYP2C19-inhibitor: | 0.855 | CYP2C19-substrate: | 0.076 |
CYP2C9-inhibitor: | 0.815 | CYP2C9-substrate: | 0.94 |
CYP2D6-inhibitor: | 0.712 | CYP2D6-substrate: | 0.636 |
CYP3A4-inhibitor: | 0.497 | CYP3A4-substrate: | 0.139 |
Clearance (CL): | 1.852 | Half-life (T1/2): | 0.608 |
hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.077 |
Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.443 |
Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.035 |
Skin Sensitization: | 0.907 | Carcinogencity: | 0.367 |
Eye Corrosion: | 0.078 | Eye Irritation: | 0.98 |
Respiratory Toxicity: | 0.139 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004885 | 1.000 | D0Y0JH | 0.346 | ||||
ENC004886 | 0.701 | D0G7IY | 0.336 | ||||
ENC002284 | 0.701 | D0E3OF | 0.330 | ||||
ENC002106 | 0.701 | D05HFY | 0.320 | ||||
ENC002469 | 0.671 | D0L5PO | 0.316 | ||||
ENC005347 | 0.563 | D02TJS | 0.309 | ||||
ENC004887 | 0.514 | D05FTJ | 0.309 | ||||
ENC004883 | 0.514 | D0ND2J | 0.308 | ||||
ENC002462 | 0.487 | D0QV5T | 0.303 | ||||
ENC004289 | 0.487 | D08IFL | 0.301 |