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Name |
Cytosporone M
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Molecular Formula | C17H24O6 | |
IUPAC Name* |
methyl 2-[3,5-dihydroxy-2-(7-hydroxyoctanoyl)phenyl]acetate
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SMILES |
CC(CCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OC)O
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InChI |
InChI=1S/C17H24O6/c1-11(18)6-4-3-5-7-14(20)17-12(9-16(22)23-2)8-13(19)10-15(17)21/h8,10-11,18-19,21H,3-7,9H2,1-2H3
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InChIKey |
ZONBQBSDQLLWRX-UHFFFAOYSA-N
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Synonyms |
CYTOSPORONE M; CHEMBL595059
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CAS | NA | |
PubChem CID | 46227347 | |
ChEMBL ID | CHEMBL595059 |
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: | 324.4 | ALogp: | 2.5 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 104.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 23 | QED Weighted: | 0.366 |
Caco-2 Permeability: | -4.784 | MDCK Permeability: | 0.00002290 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.76 |
Human Intestinal Absorption (HIA): | 0.471 | 20% Bioavailability (F20%): | 0.881 |
30% Bioavailability (F30%): | 0.364 |
Blood-Brain-Barrier Penetration (BBB): | 0.457 | Plasma Protein Binding (PPB): | 51.18% |
Volume Distribution (VD): | 0.787 | Fu: | 49.18% |
CYP1A2-inhibitor: | 0.848 | CYP1A2-substrate: | 0.552 |
CYP2C19-inhibitor: | 0.729 | CYP2C19-substrate: | 0.118 |
CYP2C9-inhibitor: | 0.666 | CYP2C9-substrate: | 0.931 |
CYP2D6-inhibitor: | 0.542 | CYP2D6-substrate: | 0.235 |
CYP3A4-inhibitor: | 0.571 | CYP3A4-substrate: | 0.193 |
Clearance (CL): | 13.848 | Half-life (T1/2): | 0.929 |
hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.118 |
Drug-inuced Liver Injury (DILI): | 0.632 | AMES Toxicity: | 0.326 |
Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.39 |
Skin Sensitization: | 0.321 | Carcinogencity: | 0.038 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.062 |
Respiratory Toxicity: | 0.449 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003189 | 0.841 | D0ZI4H | 0.282 | ||||
ENC004914 | 0.693 | D03LGG | 0.281 | ||||
ENC002055 | 0.645 | D0U5CE | 0.281 | ||||
ENC002047 | 0.630 | D0G2KD | 0.278 | ||||
ENC003027 | 0.620 | D0E4WR | 0.260 | ||||
ENC004666 | 0.571 | D0D9NY | 0.250 | ||||
ENC004669 | 0.563 | D05PHH | 0.248 | ||||
ENC003741 | 0.563 | D02UFG | 0.244 | ||||
ENC004671 | 0.545 | D0U0OT | 0.244 | ||||
ENC004673 | 0.529 | D0WY9N | 0.240 |