This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Vibsanin P

PubChem CID: 643712

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Vibsanin P, (1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl 3-methylbut-2-enoate, [(1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate, 2-butenoic acid, 3-methyl-, (1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl ester, 3-Methyl-but-2-enoic acid 8-hydroxymethyl-5-(4-hydroxy-4-methyl-pent-2-enyl)-1,5-dimethyl-12-oxa-bicyclo[9.1.0]dodeca-3,7-dien-2-yl ester, ((1S,4E,7S,8E,10R,11R)-4-(hydroxymethyl)-7-((E)-4-hydroxy-4-methylpent-2-enyl)-7,11-dimethyl-12-oxabicyclo(9.1.0)dodeca-4,8-dien-10-yl) 3-methylbut-2-enoate, (1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-((2E)-4-hydroxy-4-methylpent-2-en-1-yl)-1,5-dimethyl-12-oxabicyclo(9.1.0)dodeca-3,7-dien-2-yl 3-methylbut-2-enoate, 2-butenoic acid, 3-methyl-, (1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-((2E)-4-hydroxy-4-methyl-2-pentenyl)-1,5-dimethyl-12-oxabicyclo(9.1.0)dodeca-3,7-dien-2-yl ester, 3-Methyl-but-2-enoic acid 8-hydroxymethyl-5-(4-hydroxy-4-methyl-pent-2-enyl)-1,5-dimethyl-12-oxa-bicyclo(9.1.0)dodeca-3,7-dien-2-yl ester, CHEMBL472640, 666825-20-3
Topological Polar Surface Area 79.3
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 741.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1R,2R,3E,5S,7E,11S)-8-(hydroxymethyl)-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
Prediction Hob 0.0
Xlogp 3.6
Molecular Formula C25H38O5
Prediction Swissadme 1.0
Inchi Key ISSYTMWXBGIZDF-XWMBFTBISA-N
Fcsp3 0.64
Logs -4.338
Rotatable Bond Count 7.0
Logd 3.022
Compound Name Vibsanin P
Prediction Hob Swissadme 0.0
Exact Mass 418.272
Formal Charge 0.0
Monoisotopic Mass 418.272
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 418.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 3.0
Esol -4.272658800000002
Inchi InChI=1S/C25H38O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-16,20-21,26,28H,8-9,13-14,17H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1
Smiles CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/CO)(C)C/C=C/C(C)(C)O)C
Nring 2.0
Defined Bond Stereocenter Count 3.0