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Name |
Cytosporone U
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Molecular Formula | C16H24O4 | |
IUPAC Name* |
2-(3,5-dihydroxy-2-octylphenyl)acetic acid
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SMILES |
CCCCCCCCC1=C(C=C(C=C1O)O)CC(=O)O
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InChI |
InChI=1S/C16H24O4/c1-2-3-4-5-6-7-8-14-12(10-16(19)20)9-13(17)11-15(14)18/h9,11,17-18H,2-8,10H2,1H3,(H,19,20)
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InChIKey |
YQAXASRJBLFFOX-UHFFFAOYSA-N
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Synonyms |
Cytosporone U
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CAS | NA | |
PubChem CID | 71583005 | |
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: | 280.36 | ALogp: | 4.7 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 20 | QED Weighted: | 0.588 |
Caco-2 Permeability: | -5.021 | MDCK Permeability: | 0.00002560 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.999 |
30% Bioavailability (F30%): | 0.998 |
Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 97.20% |
Volume Distribution (VD): | 0.158 | Fu: | 2.79% |
CYP1A2-inhibitor: | 0.354 | CYP1A2-substrate: | 0.53 |
CYP2C19-inhibitor: | 0.091 | CYP2C19-substrate: | 0.084 |
CYP2C9-inhibitor: | 0.374 | CYP2C9-substrate: | 0.981 |
CYP2D6-inhibitor: | 0.236 | CYP2D6-substrate: | 0.361 |
CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.048 |
Clearance (CL): | 7.599 | Half-life (T1/2): | 0.927 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.116 |
Drug-inuced Liver Injury (DILI): | 0.225 | AMES Toxicity: | 0.459 |
Rat Oral Acute Toxicity: | 0.142 | Maximum Recommended Daily Dose: | 0.027 |
Skin Sensitization: | 0.91 | Carcinogencity: | 0.055 |
Eye Corrosion: | 0.283 | Eye Irritation: | 0.905 |
Respiratory Toxicity: | 0.315 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002047 | ![]() |
0.672 | D07UHS | ![]() |
0.330 | ||
ENC004818 | ![]() |
0.611 | D0XN8C | ![]() |
0.326 | ||
ENC004670 | ![]() |
0.592 | D0E4WR | ![]() |
0.324 | ||
ENC004665 | ![]() |
0.556 | D0Z5BC | ![]() |
0.319 | ||
ENC003741 | ![]() |
0.553 | D0I4DQ | ![]() |
0.305 | ||
ENC004669 | ![]() |
0.553 | D0O1PH | ![]() |
0.301 | ||
ENC004667 | ![]() |
0.533 | D0P1RL | ![]() |
0.299 | ||
ENC003972 | ![]() |
0.532 | D0O1UZ | ![]() |
0.297 | ||
ENC002055 | ![]() |
0.532 | D04VKS | ![]() |
0.290 | ||
ENC003027 | ![]() |
0.513 | D0O1TC | ![]() |
0.283 |