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Name |
Euryfuran
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Molecular Formula | C15H22O | |
IUPAC Name* |
(5aR,9aR)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran
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|
SMILES |
C[C@@]12CCCC([C@H]1CCC3=COC=C23)(C)C
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InChI |
InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15+/m1/s1
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|
InChIKey |
MPZXOTRFHATPCS-HIFRSBDPSA-N
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Synonyms |
Euryfuran; 79895-94-6; (-)-Euryfuran; (?)-Euryfuran; Naphtho(1,2-c)furan, 4,5,5a,6,7,8,9,9a-octahydro-6,6,9a-trimethyl-, (5aR,9aR)-; CHEMBL491192; DTXSID10229947
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CAS | 79895-94-6 | |
PubChem CID | 157588 | |
ChEMBL ID | CHEMBL491192 |
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: | 218.33 | ALogp: | 5.0 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 13.1 | Aromatic Rings: | 3 |
Heavy Atoms: | 16 | QED Weighted: | 0.606 |
Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00001700 |
Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.107 |
30% Bioavailability (F30%): | 0.964 |
Blood-Brain-Barrier Penetration (BBB): | 0.111 | Plasma Protein Binding (PPB): | 97.24% |
Volume Distribution (VD): | 2.154 | Fu: | 2.89% |
CYP1A2-inhibitor: | 0.347 | CYP1A2-substrate: | 0.824 |
CYP2C19-inhibitor: | 0.558 | CYP2C19-substrate: | 0.677 |
CYP2C9-inhibitor: | 0.323 | CYP2C9-substrate: | 0.712 |
CYP2D6-inhibitor: | 0.759 | CYP2D6-substrate: | 0.906 |
CYP3A4-inhibitor: | 0.175 | CYP3A4-substrate: | 0.239 |
Clearance (CL): | 7.781 | Half-life (T1/2): | 0.198 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.097 |
Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.007 |
Rat Oral Acute Toxicity: | 0.952 | Maximum Recommended Daily Dose: | 0.798 |
Skin Sensitization: | 0.254 | Carcinogencity: | 0.761 |
Eye Corrosion: | 0.293 | Eye Irritation: | 0.95 |
Respiratory Toxicity: | 0.966 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005235 | 0.614 | D01CKY | 0.373 | ||||
ENC002492 | 0.462 | D0P6VV | 0.263 | ||||
ENC000956 | 0.419 | D0Z1XD | 0.262 | ||||
ENC001075 | 0.394 | D0H1QY | 0.254 | ||||
ENC002921 | 0.385 | D0F1UL | 0.253 | ||||
ENC001070 | 0.370 | D09IPV | 0.247 | ||||
ENC002543 | 0.365 | D04GJN | 0.242 | ||||
ENC002491 | 0.365 | D0G8BV | 0.239 | ||||
ENC001452 | 0.362 | D07BSQ | 0.239 | ||||
ENC003350 | 0.357 | D0K0EK | 0.238 |