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Clovanemagnolol

PubChem CID: 10323149

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Compound Synonyms CLOVANEMAGNOLOL, (1S,2S,5S,8R,9R)-2-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol, (1S,2S,5S,8R,9R)-2-(2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy)-4,4,8-trimethyltricyclo(6.3.1.01,5)dodecan-9-ol, (3S,3aS,6R,7R,9aS)-3-(2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy)-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo(6.3.1.0^(1,5))dodecan-6-ol, (3S,3aS,6R,7R,9aS)-3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-1,1,7-trimethyl-3,4,5,6,8,9,9a,10-octahydro-2H-tricyclo[6.3.1.0^{1,5}]dodecan-6-ol, SCHEMBL4443250, CHEMBL1818475
Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 805.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P32738
Iupac Name (1S,2S,5S,8R,9R)-2-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-9-ol
Prediction Hob 0.0
Xlogp 8.6
Molecular Formula C33H42O3
Prediction Swissadme 0.0
Inchi Key YVMBMEXRHOXCPM-IKQHHCORSA-N
Fcsp3 0.5151515151515151
Logs -6.741
Rotatable Bond Count 7.0
Logd 4.82
Compound Name Clovanemagnolol
Prediction Hob Swissadme 0.0
Exact Mass 486.313
Formal Charge 0.0
Monoisotopic Mass 486.313
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 486.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -8.072781866666668
Inchi InChI=1S/C33H42O3/c1-6-8-22-10-12-26(34)24(18-22)25-19-23(9-7-2)11-13-27(25)36-30-20-31(3,4)28-14-16-32(5)21-33(28,30)17-15-29(32)35/h6-7,10-13,18-19,28-30,34-35H,1-2,8-9,14-17,20-21H2,3-5H3/t28-,29+,30-,32+,33-/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@](C1)(CC[C@H]2O)[C@H](CC3(C)C)OC4=C(C=C(C=C4)CC=C)C5=C(C=CC(=C5)CC=C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0