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Name |
3-Hydroxyprotuboxepin K
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Molecular Formula | C23H25N3O3 | |
IUPAC Name* |
4-benzyl-1-hydroxy-1-(2-methylbutan-2-yl)-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
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SMILES |
CCC(C)(C)C1(O)NC(=O)C(Cc2ccccc2)n2c1nc1ccccc1c2=O
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InChI |
InChI=1S/C23H25N3O3/c1-4-22(2,3)23(29)21-24-17-13-9-8-12-16(17)20(28)26(21)18(19(27)25-23)14-15-10-6-5-7-11-15/h5-13,18,29H,4,14H2,1-3H3,(H,25,27)/t18-,23+/m1/s1
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InChIKey |
SDRDHTWMBVTPKU-JPYJTQIMSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 391.47 | ALogp: | 2.9 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 84.2 | Aromatic Rings: | 4 |
Heavy Atoms: | 29 | QED Weighted: | 0.71 |
Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00002450 |
Pgp-inhibitor: | 0.197 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.669 |
30% Bioavailability (F30%): | 0.001 |
Blood-Brain-Barrier Penetration (BBB): | 0.737 | Plasma Protein Binding (PPB): | 94.87% |
Volume Distribution (VD): | 0.757 | Fu: | 3.54% |
CYP1A2-inhibitor: | 0.17 | CYP1A2-substrate: | 0.187 |
CYP2C19-inhibitor: | 0.863 | CYP2C19-substrate: | 0.77 |
CYP2C9-inhibitor: | 0.913 | CYP2C9-substrate: | 0.509 |
CYP2D6-inhibitor: | 0.127 | CYP2D6-substrate: | 0.282 |
CYP3A4-inhibitor: | 0.787 | CYP3A4-substrate: | 0.916 |
Clearance (CL): | 6.502 | Half-life (T1/2): | 0.311 |
hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.268 |
Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.023 |
Rat Oral Acute Toxicity: | 0.534 | Maximum Recommended Daily Dose: | 0.859 |
Skin Sensitization: | 0.055 | Carcinogencity: | 0.408 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
Respiratory Toxicity: | 0.737 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004348 | 0.716 | D0QV5T | 0.356 | ||||
ENC003272 | 0.630 | D0B1FE | 0.347 | ||||
ENC004605 | 0.629 | D08FTG | 0.340 | ||||
ENC004646 | 0.629 | D0E3OF | 0.339 | ||||
ENC004267 | 0.629 | D07VHR | 0.336 | ||||
ENC004606 | 0.629 | D0E4DW | 0.333 | ||||
ENC002940 | 0.613 | D0J5YC | 0.325 | ||||
ENC004647 | 0.596 | D0KS6W | 0.320 | ||||
ENC003764 | 0.525 | D0T5UL | 0.317 | ||||
ENC004608 | 0.509 | D0D4PB | 0.313 |