Summary

IMPPAT Phytochemical identifier: IMPHY009239

Phytochemical name: Saussureolide

Synonymous chemical names:
saussureolide

External chemical identifiers:
CID:101320288

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Chemical structure information

SMILES:
OC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C

InChI:
InChI=1S/C15H22O6/c1-6-3-9(17)11-7(2)14(19)21-13(11)12-8(6)4-10(18)15(12,20)5-16/h7-13,16-18,20H,1,3-5H2,2H3/t7-,8-,9-,10-,11+,12-,13-,15+/m0/s1

InChIKey:
QHLGSXMDHZRASG-LFAZSJEHSA-N

DeepSMILES:
OC[C@@]O)[C@@H]O)C[C@@H][C@H]5[C@H]OC=O)[C@H][C@@H]5[C@H]CC%10=C)))O)))C

Functional groups:
C=C(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2CCC(C)C3CCCC3C2C1

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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: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.586

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Chemical structure download