Summary

IMPPAT Phytochemical identifier: IMPHY014598

Phytochemical name: 18-Hydroxyquassin

Synonymous chemical names:
18-hydroxyquassin

External chemical identifiers:
CID:101703196

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Chemical structure information

SMILES:
COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)CO

InChI:
InChI=1S/C22H28O6/c1-10-6-15(27-5)20(26)22(4)13(10)7-16-21(3)14(8-17(24)28-16)11(2)12(9-23)18(25)19(21)22/h6,10,13-14,16,19,23H,7-9H2,1-5H3/t10-,13+,14+,16-,19+,21-,22+/m1/s1

InChIKey:
DHIMAWQFCVIDLK-XJTLZAITSA-N

DeepSMILES:
COC=C[C@@H]C)[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OC=O)C6))))C)))C))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=CC(=O)C3C4C(=O)C=CCC4CC(O1)C23

Scaffold Graph/Node level:
OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23

Scaffold Graph level:
CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23

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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: 3.086

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Chemical structure download