Summary

IMPPAT Phytochemical identifier: IMPHY008278

Phytochemical name: Hallactone B

Synonymous chemical names:
hallactone b

External chemical identifiers:
CID:442036, ChEBI:5607, ZINC:ZINC000004097899

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Chemical structure information

SMILES:
O=C1O[C@H]([C@](CS(=O)(=O)C)(O)C)[C@@]23C(=C1)[C@@]1(C)C[C@@H]4O[C@@H]4[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C

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

InChIKey:
AVQGMZMZZORTNF-KTFIAZJISA-N

DeepSMILES:
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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CC4OC4C4C(=O)OC(C34)C3OC23CO1

Scaffold Graph/Node level:
OC1CC2C3CC4OC4C4C(O)OC(C34)C3OC23CO1

Scaffold Graph level:
CC1CCC23CC2C2CC(C)C4C5CC5CC(C24)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Nagilactone diterpenoids

NP-Likeness score: 3.077

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Chemical structure download