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Folitenol

PubChem CID: 15840592

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Compound Synonyms folitenol, CHEMBL551155, (2R,11R)-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo(11.8.0.02,11.05,10.014,19)henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, (2R,11R)-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol, BDBM50311579, 26992-37-0
Topological Polar Surface Area 47.9
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 29.0
Isotope Atom Count 0.0
Molecular Complexity 678.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P18031
Iupac Name (2R,11R)-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
Prediction Hob 1.0
Target Id NPT178
Xlogp 5.5
Molecular Formula C25H26O4
Prediction Swissadme 0.0
Inchi Key XERSCIKBWOLVNC-CYFREDJKSA-N
Fcsp3 0.36
Logs -3.74
Rotatable Bond Count 2.0
Logd 5.095
Compound Name Folitenol
Prediction Hob Swissadme 0.0
Exact Mass 390.183
Formal Charge 0.0
Monoisotopic Mass 390.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 390.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.893876696551725
Inchi InChI=1S/C25H26O4/c1-14(2)5-6-15-11-18-22(12-20(15)26)27-13-19-16-7-8-21-17(23(16)28-24(18)19)9-10-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1
Smiles CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC5=C4C=CC(O5)(C)C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0