Summary

IMPPAT Phytochemical identifier: IMPHY005512

Phytochemical name: Shinjulactone B

Synonymous chemical names:
shinjulactone b

External chemical identifiers:
CID:21148461, ChEMBL:CHEMBL1723340

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Chemical structure information

SMILES:
OC[C@]12[C@@H]3OC(=O)C[C@H]1[C@@H](C)C(=O)C(=C2[C@@](C3)(C)[C@H]1OC(=O)C=C1C)O

InChI:
InChI=1S/C19H22O7/c1-8-4-12(21)26-17(8)18(3)6-11-19(7-20)10(5-13(22)25-11)9(2)14(23)15(24)16(18)19/h4,9-11,17,20,24H,5-7H2,1-3H3/t9-,10+,11-,17+,18+,19-/m1/s1

InChIKey:
SRNFRTSVHROPLE-ZUHTXRHNSA-N

DeepSMILES:
OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)C=O)C=C%10[C@@]C%11)C)[C@H]OC=O)C=C5C))))))))O

Functional groups:
CC(=O)OC, CC(C)=C(O)C(C)=O, CC1=CC(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(C3C=CC(=O)O3)CC3OC(=O)CC(C1)C23

Scaffold Graph/Node level:
OC1CC2CC(O)OC3CC(C4CCC(O)O4)C(C1)C23

Scaffold Graph level:
CC1CCC(C2CC3CC(C)CC4CC(C)CC2C43)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Quassinoids

NP-Likeness score: 2.71

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Chemical structure download