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Isopetasin

PubChem CID: 5318627

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Compound Synonyms Isopetasin, 469-26-1, S-isopetasin, UNII-D5LUE47SS6, D5LUE47SS6, (+)-ISOPETASIN, [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate, ISOPETASYL CIS-2-METHYL-2-BUTENOATE, Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-, 2-methylcrotonate, (Z)-, 2-BUTENOIC ACID, 2-METHYL-, (1R,2R,8AR)-1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)-6-OXO-2-NAPHTHALENYL ESTER, (2Z)-, CHEMBL3291074, Q27276126, EREMOPHILA-7(11),9-DIEN-8-ONE, 3.ALPHA.-HYDROXY-, 2-METHYLCROTONATE, (Z)-, CROTONIC ACID, 2-METHYL-, ESTER WITH 3.ALPHA.-HYDROXYEREMOPHILA-7(11),9-DIEN-8-ONE, (Z)-, CROTONIC ACID, 2-METHYL-, ESTER WITH 3alpha-HYDROXYEREMOPHILA-7(11),9-DIEN-8-ONE, (Z)-
Prediction Swissadme 1.0
Topological Polar Surface Area 43.4
Hydrogen Bond Donor Count 0.0
Inchi Key OFDHBFFGRFCQOW-KSEJUSODSA-N
Fcsp3 0.6
Rotatable Bond Count 3.0
Heavy Atom Count 23.0
Compound Name Isopetasin
Prediction Hob Swissadme 1.0
Exact Mass 316.204
Formal Charge 0.0
Monoisotopic Mass 316.204
Isotope Atom Count 0.0
Molecular Complexity 617.0
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 316.4
Database Name cmaup_ingredients;npass_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 3.0
Iupac Name [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Prediction Hob 1.0
Esol -4.4704342
Inchi InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C
Xlogp 4.5
Defined Bond Stereocenter Count 1.0
Molecular Formula C20H28O3