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Name |
Penexanthone A
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Molecular Formula | C36H36O15 | |
IUPAC Name* |
[(3R,4R,4aR)-5-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
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SMILES |
C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O[C@@]2([C@@H]1OC(=O)C)CO)O
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InChI |
InChI=1S/C36H36O15/c1-14-10-22(42)27-31(46)26-24(50-35(27,12-37)33(14)48-17(4)39)9-7-19(29(26)44)20-6-8-21(41)25-30(45)28-23(43)11-15(2)34(49-18(5)40)36(28,51-32(20)25)13-47-16(3)38/h6-9,14-15,33-34,37,41,44-46H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1
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InChIKey |
USOJRHBNMMQMLV-NKSNWBLISA-N
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Synonyms |
Penexanthone A; Rel-Penexanthone A; CHEMBL2036659
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CAS | NA | |
PubChem CID | 57409767 | |
ChEMBL ID | CHEMBL2036659 |
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: | 708.7 | ALogp: | 2.2 |
HBD: | 5 | HBA: | 15 |
Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 233.0 | Aromatic Rings: | 6 |
Heavy Atoms: | 51 | QED Weighted: | 0.211 |
Caco-2 Permeability: | -5.546 | MDCK Permeability: | 0.00001760 |
Pgp-inhibitor: | 0.769 | Pgp-substrate: | 0.725 |
Human Intestinal Absorption (HIA): | 0.692 | 20% Bioavailability (F20%): | 0.519 |
30% Bioavailability (F30%): | 0.845 |
Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 82.35% |
Volume Distribution (VD): | 0.497 | Fu: | 15.04% |
CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.048 |
CYP2C19-inhibitor: | 0.042 | CYP2C19-substrate: | 0.062 |
CYP2C9-inhibitor: | 0.458 | CYP2C9-substrate: | 0.236 |
CYP2D6-inhibitor: | 0.271 | CYP2D6-substrate: | 0.089 |
CYP3A4-inhibitor: | 0.681 | CYP3A4-substrate: | 0.322 |
Clearance (CL): | 1.823 | Half-life (T1/2): | 0.161 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.992 |
Drug-inuced Liver Injury (DILI): | 0.977 | AMES Toxicity: | 0.025 |
Rat Oral Acute Toxicity: | 0.977 | Maximum Recommended Daily Dose: | 0.269 |
Skin Sensitization: | 0.029 | Carcinogencity: | 0.016 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
Respiratory Toxicity: | 0.027 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002978 | 0.890 | D0Q0PR | 0.272 | ||||
ENC001973 | 0.890 | D0T5XN | 0.262 | ||||
ENC001969 | 0.881 | D0FX2Q | 0.260 | ||||
ENC002105 | 0.786 | D07IPB | 0.260 | ||||
ENC001968 | 0.786 | D0OL7F | 0.253 | ||||
ENC001991 | 0.775 | D07VLY | 0.251 | ||||
ENC005074 | 0.736 | D0C9XJ | 0.251 | ||||
ENC003646 | 0.713 | D01XWG | 0.249 | ||||
ENC004764 | 0.651 | D01XDL | 0.249 | ||||
ENC005075 | 0.651 | D02GAC | 0.243 |