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Name |
Cylindrocarpyridone A
|
Molecular Formula | C16H15NO5 | |
IUPAC Name* |
1-hydroxy-2-(2-hydroxyethyl)-6-methoxy-7-methylbenzo[de]isoquinoline-4,9-dione
|
|
SMILES |
CC1=CC(=O)C2=C(N(C=C3C2=C1C(=CC3=O)OC)CCO)O
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|
InChI |
InChI=1S/C16H15NO5/c1-8-5-11(20)15-14-9(7-17(3-4-18)16(15)21)10(19)6-12(22-2)13(8)14/h5-7,18,21H,3-4H2,1-2H3
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|
InChIKey |
YAECYPJTKLPSAR-UHFFFAOYSA-N
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|
Synonyms |
Cylindrocarpyridone A
|
|
CAS | NA | |
PubChem CID | 146684364 | |
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: | 301.29 | ALogp: | -0.3 |
HBD: | 2 | HBA: | 6 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.1 | Aromatic Rings: | 3 |
Heavy Atoms: | 22 | QED Weighted: | 0.763 |
Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00000668 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.52 |
Human Intestinal Absorption (HIA): | 0.94 | 20% Bioavailability (F20%): | 0.011 |
30% Bioavailability (F30%): | 0.818 |
Blood-Brain-Barrier Penetration (BBB): | 0.241 | Plasma Protein Binding (PPB): | 68.10% |
Volume Distribution (VD): | 1.378 | Fu: | 29.24% |
CYP1A2-inhibitor: | 0.555 | CYP1A2-substrate: | 0.936 |
CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.227 |
CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.576 |
CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.211 |
CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.109 |
Clearance (CL): | 2.126 | Half-life (T1/2): | 0.602 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.306 |
Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.53 |
Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.322 |
Skin Sensitization: | 0.52 | Carcinogencity: | 0.257 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.301 |
Respiratory Toxicity: | 0.231 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004200 | 0.390 | D06GCK | 0.290 | ||||
ENC003513 | 0.388 | D0QD1G | 0.286 | ||||
ENC004732 | 0.377 | D06FVX | 0.279 | ||||
ENC002207 | 0.377 | D0O6KE | 0.272 | ||||
ENC002363 | 0.375 | D0G4KG | 0.270 | ||||
ENC002134 | 0.364 | D07MGA | 0.247 | ||||
ENC005648 | 0.360 | D04QST | 0.243 | ||||
ENC005649 | 0.360 | D06NSS | 0.240 | ||||
ENC006013 | 0.356 | D0F4ZY | 0.234 | ||||
ENC000962 | 0.356 | D07JGT | 0.233 |