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Hallactone B

PubChem CID: 442036

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Compound Synonyms Hallactone B, 35470-59-8, (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione, C09105, CHEBI:5607, DTXSID80331723, Q27106823, (4R,4aS,5aR,5bS,5cR,7aR,7bR,8aS,9aS)-4-[(2R)-2-hydroxy-1-(methylsulfonyl)propan-2-yl]-7a,9a-dimethyl-5a,5b,5c,7a,7b,8a,9,9a-octahydro-2H,7H-oxireno[4,5][2]benzofuro[7,1-fg]oxireno[i]isochromene-2,7-dione
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC23CC2C2CC(C)C4C5CC5CC(C24)C3C1
Np Classifier Class Nagilactone diterpenoids
Deep Smiles O=CO[C@H][C@]CS=O)=O)C)))O)C))[C@]C=C6)[C@@]C)C[C@@H]O[C@@H]3[C@][C@@H]7[C@@H][C@H]%11O%12))OC5=O)))))C
Heavy Atom Count 30.0
Classyfire Class Naphthopyrans
Scaffold Graph Node Level OC1CC2C3CC4OC4C4C(O)OC(C34)C3OC23CO1
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp -1.1
Gsk 4 400 Rule False
Molecular Formula C20H24O9S
Scaffold Graph Node Bond Level O=C1C=C2C3CC4OC4C4C(=O)OC(C34)C3OC23CO1
Prediction Swissadme 0.0
Inchi Key AVQGMZMZZORTNF-KTFIAZJISA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -4.431
Rotatable Bond Count 3.0
Logd -0.074
Synonyms hallactone b
Esol Class Very soluble
Functional Groups CC1=CC(=O)OC[C@]12O[C@@H]2C, CO, COC(C)=O, CS(C)(=O)=O, C[C@@H]1O[C@@H]1C
Compound Name Hallactone B
Prediction Hob Swissadme 0.0
Exact Mass 440.114
Formal Charge 0.0
Monoisotopic Mass 440.114
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 440.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.686214000000001
Inchi InChI=1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1
Smiles C[C@]12C[C@H]3[C@H](O3)[C@]4([C@@H]1[C@@H]([C@@H]5[C@]6(C2=CC(=O)O[C@@H]6[C@](C)(CS(=O)(=O)C)O)O5)OC4=O)C
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids

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