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Name |
Cytospone F
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Molecular Formula | C13H18O6 | |
IUPAC Name* |
methyl5-hydroxy-5-(4-methoxy-3-methyl-6-oxopyran-2-yl)pentanoate
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|
SMILES |
COC(=O)CCCC(O)c1oc(=O)cc(OC)c1C
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|
InChI |
InChI=1S/C13H18O6/c1-8-10(17-2)7-12(16)19-13(8)9(14)5-4-6-11(15)18-3/h7,9,14H,4-6H2,1-3H3
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|
InChIKey |
YQKYPQWCRSRAKI-UHFFFAOYSA-N
|
|
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 270.28 | ALogp: | 1.3 |
HBD: | 1 | HBA: | 6 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 86.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 19 | QED Weighted: | 0.793 |
Caco-2 Permeability: | -4.751 | MDCK Permeability: | 0.00016354 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.2 |
Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.018 |
30% Bioavailability (F30%): | 0.816 |
Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 51.61% |
Volume Distribution (VD): | 0.773 | Fu: | 44.62% |
CYP1A2-inhibitor: | 0.108 | CYP1A2-substrate: | 0.813 |
CYP2C19-inhibitor: | 0.129 | CYP2C19-substrate: | 0.715 |
CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.55 |
CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.48 |
CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.384 |
Clearance (CL): | 9.48 | Half-life (T1/2): | 0.908 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.796 |
Drug-inuced Liver Injury (DILI): | 0.401 | AMES Toxicity: | 0.018 |
Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.193 |
Skin Sensitization: | 0.128 | Carcinogencity: | 0.046 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.089 |
Respiratory Toxicity: | 0.03 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001413 | 0.600 | D02XJY | 0.299 | ||||
ENC005632 | 0.524 | D03XTC | 0.267 | ||||
ENC004526 | 0.522 | D0U5CE | 0.258 | ||||
ENC005634 | 0.516 | D03LGG | 0.258 | ||||
ENC004527 | 0.500 | D0L5FY | 0.253 | ||||
ENC003474 | 0.492 | D09GYT | 0.247 | ||||
ENC004525 | 0.478 | D0D0YM | 0.242 | ||||
ENC003311 | 0.471 | D0OL6O | 0.242 | ||||
ENC004523 | 0.457 | D0ZI4H | 0.238 | ||||
ENC003263 | 0.444 | D05VIX | 0.238 |