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Name |
cladoscyclitol C
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Molecular Formula | C12H22O4 | |
IUPAC Name* |
6-(hydroxymethyl)-5-pentylcyclohex-5-ene-1,2,4-triol
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|
SMILES |
CCCCCC1=C(CO)C(O)C(O)CC1O
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|
InChI |
InChI=1S/C12H22O4/c1-2-3-4-5-8-9(7-13)12(16)11(15)6-10(8)14/h10-16H,2-7H2,1H3/t10-,11+,12+/m0/s1
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InChIKey |
XUROSAIBLRQNMC-QJPTWQEYSA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 230.3 | ALogp: | 0.3 |
HBD: | 4 | HBA: | 4 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 80.9 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.415 |
Caco-2 Permeability: | -4.913 | MDCK Permeability: | 0.00058296 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.075 |
Human Intestinal Absorption (HIA): | 0.797 | 20% Bioavailability (F20%): | 0.523 |
30% Bioavailability (F30%): | 0.967 |
Blood-Brain-Barrier Penetration (BBB): | 0.345 | Plasma Protein Binding (PPB): | 47.41% |
Volume Distribution (VD): | 1.244 | Fu: | 48.12% |
CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.061 |
CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.084 |
CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.251 |
CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.116 |
CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.092 |
Clearance (CL): | 2.23 | Half-life (T1/2): | 0.635 |
hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.097 |
Drug-inuced Liver Injury (DILI): | 0.513 | AMES Toxicity: | 0.228 |
Rat Oral Acute Toxicity: | 0.143 | Maximum Recommended Daily Dose: | 0.226 |
Skin Sensitization: | 0.111 | Carcinogencity: | 0.093 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.162 |
Respiratory Toxicity: | 0.066 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004772 | 0.630 | D0HR8Z | 0.361 | ||||
ENC004770 | 0.548 | D0Z4EI | 0.263 | ||||
ENC004325 | 0.375 | D0V0IX | 0.256 | ||||
ENC002066 | 0.368 | D0D0ZD | 0.250 | ||||
ENC004324 | 0.367 | D01WUA | 0.245 | ||||
ENC004172 | 0.367 | D06FEA | 0.244 | ||||
ENC004171 | 0.367 | D0I4DQ | 0.244 | ||||
ENC004174 | 0.354 | D0XN8C | 0.244 | ||||
ENC004175 | 0.354 | D09SRR | 0.242 | ||||
ENC004769 | 0.354 | D0MU9L | 0.241 |