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Name |
7-O-methylkoninginin D
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Molecular Formula | C17H28O5 | |
IUPAC Name* |
(2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-4-methoxy-2,3,4,6,7,8-hexahydrochromen-5-one
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SMILES |
CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)OC)O
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InChI |
InChI=1S/C17H28O5/c1-3-4-5-6-7-11(18)14-10-15(21-2)16-12(19)8-9-13(20)17(16)22-14/h11,13-15,18,20H,3-10H2,1-2H3/t11-,13+,14-,15+/m0/s1
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InChIKey |
KZJHCFVWRNCUKY-PMOUVXMZSA-N
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Synonyms |
7-O-methylkoninginin D; CHEMBL1099203
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CAS | NA | |
PubChem CID | 46833400 | |
ChEMBL ID | CHEMBL1099203 |
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: | 312.4 | ALogp: | 1.6 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 22 | QED Weighted: | 0.707 |
Caco-2 Permeability: | -4.62 | MDCK Permeability: | 0.00002570 |
Pgp-inhibitor: | 0.914 | Pgp-substrate: | 0.37 |
Human Intestinal Absorption (HIA): | 0.269 | 20% Bioavailability (F20%): | 0.961 |
30% Bioavailability (F30%): | 0.645 |
Blood-Brain-Barrier Penetration (BBB): | 0.423 | Plasma Protein Binding (PPB): | 53.91% |
Volume Distribution (VD): | 1.088 | Fu: | 32.91% |
CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.444 |
CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.727 |
CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.157 |
CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.214 |
CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.192 |
Clearance (CL): | 14.173 | Half-life (T1/2): | 0.807 |
hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.273 |
Drug-inuced Liver Injury (DILI): | 0.239 | AMES Toxicity: | 0.07 |
Rat Oral Acute Toxicity: | 0.909 | Maximum Recommended Daily Dose: | 0.527 |
Skin Sensitization: | 0.207 | Carcinogencity: | 0.537 |
Eye Corrosion: | 0.008 | Eye Irritation: | 0.091 |
Respiratory Toxicity: | 0.062 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003975 | 0.814 | D0V0IX | 0.297 | ||||
ENC002090 | 0.776 | D01WUA | 0.284 | ||||
ENC005892 | 0.768 | D0I4DQ | 0.275 | ||||
ENC005467 | 0.768 | D0L7AS | 0.274 | ||||
ENC002643 | 0.648 | D06FEA | 0.262 | ||||
ENC005927 | 0.648 | D0XN8C | 0.250 | ||||
ENC002146 | 0.648 | D0ZI4H | 0.250 | ||||
ENC005888 | 0.622 | D00HCQ | 0.240 | ||||
ENC003134 | 0.608 | D0N3NO | 0.239 | ||||
ENC005889 | 0.529 | D09ANG | 0.239 |