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11beta,13-Dihydrolactucin

PubChem CID: 9970764

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Compound Synonyms 11beta,13-Dihydrolactucin, 83117-63-9, 11,13-dihydrolactucin, (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione, CHEBI:90267, DTXSID701019932, (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno(4,5-b)furan-2,7-dione, 11?,13-dihydrolactucin, 11, A,13-Dihydrolactucin, 11I(2),13-dihydrolactucin, SCHEMBL14215974, DTXCID401477791, FS-8500, CS-0227128, NS00094052, Q27105128, 111588-31-9
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCCC3C(C)CCC3C2C1
Np Classifier Class Guaiane sesquiterpenoids
Deep Smiles OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C))))))O
Heavy Atom Count 20.0
Classyfire Class Lactones
Scaffold Graph Node Level OC1CC2CCCC3C(O)CCC3C2O1
Classyfire Subclass Gamma butyrolactones
Isotope Atom Count 0.0
Molecular Complexity 544.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp -0.6
Gsk 4 400 Rule True
Molecular Formula C15H18O5
Scaffold Graph Node Bond Level O=C1CC2CCC=C3C(=O)C=CC3C2O1
Prediction Swissadme 1.0
Inchi Key ZHZZKRDEPZMPLJ-WLVQVHLUSA-N
Silicos It Class Soluble
Fcsp3 0.6
Logs -2.472
Rotatable Bond Count 1.0
Logd 0.377
Synonyms 11(s),13-dihydrolactucin, 11,13-dihydrolactucin, 11beta13-dihydrolactucin
Esol Class Very soluble
Functional Groups CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO
Compound Name 11beta,13-Dihydrolactucin
Prediction Hob Swissadme 1.0
Exact Mass 278.115
Formal Charge 0.0
Monoisotopic Mass 278.115
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 278.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.1151848
Inchi InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1
Smiles C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Sesquiterpenoids