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Name |
alpha-Agarofuran
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Molecular Formula | C15H24O | |
IUPAC Name* |
(1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene
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SMILES |
CC1=CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C
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InChI |
InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3/t12-,14+,15+/m1/s1
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InChIKey |
ZLQADKTVJQXDIG-SNPRPXQTSA-N
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Synonyms |
alpha-Agarofuran; SCHEMBL17627627; (1R,6S,9R)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene; 5956-12-7
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CAS | NA | |
PubChem CID | 10857022 | |
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 | |
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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: | 220.35 | ALogp: | 3.0 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 9.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 16 | QED Weighted: | 0.538 |
Caco-2 Permeability: | -4.582 | MDCK Permeability: | 0.00001770 |
Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.057 |
30% Bioavailability (F30%): | 0.149 |
Blood-Brain-Barrier Penetration (BBB): | 0.138 | Plasma Protein Binding (PPB): | 96.56% |
Volume Distribution (VD): | 1.566 | Fu: | 2.17% |
CYP1A2-inhibitor: | 0.145 | CYP1A2-substrate: | 0.816 |
CYP2C19-inhibitor: | 0.277 | CYP2C19-substrate: | 0.94 |
CYP2C9-inhibitor: | 0.313 | CYP2C9-substrate: | 0.159 |
CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.275 |
CYP3A4-inhibitor: | 0.334 | CYP3A4-substrate: | 0.702 |
Clearance (CL): | 9.814 | Half-life (T1/2): | 0.161 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.827 |
Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.008 |
Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.367 |
Skin Sensitization: | 0.468 | Carcinogencity: | 0.529 |
Eye Corrosion: | 0.345 | Eye Irritation: | 0.891 |
Respiratory Toxicity: | 0.915 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002337 | 0.600 | D0H1QY | 0.304 | ||||
ENC003049 | 0.492 | D0U3GL | 0.250 | ||||
ENC001810 | 0.492 | D0V8HA | 0.246 | ||||
ENC002112 | 0.466 | D0L2LS | 0.239 | ||||
ENC000085 | 0.423 | D0Z1XD | 0.235 | ||||
ENC005519 | 0.423 | D08QKJ | 0.231 | ||||
ENC002143 | 0.393 | D04GJN | 0.231 | ||||
ENC001080 | 0.393 | D0Q6NZ | 0.222 | ||||
ENC001135 | 0.371 | D0A2AJ | 0.221 | ||||
ENC001077 | 0.338 | D06IIB | 0.219 |