Summary

IMPPAT Phytochemical identifier: IMPHY009524

Phytochemical name: 2,6,8,12-Tetrahydroxy-4-(1-hydroxypropan-2-yl)-3,7,11-trimethyl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one

Synonymous chemical names:
cinncassiol a

External chemical identifiers:
CID:12880072

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Chemical structure information

SMILES:
OCC(C1=C(C)C2(C(C1)(O)C1(C)CC(=O)OC32C1(O)CCC(C3O)C)O)C

InChI:
InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3

InChIKey:
WIFHAKQJYHVTQK-UHFFFAOYSA-N

DeepSMILES:
OCCC=CC)CCC5)O)CC)CC=O)OC7C6O)CCCC6O))C)))))))))))O))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CC=CC3C3(CCCCC23)O1

Scaffold Graph/Node level:
OC1CC2C3CCCC3C3(CCCCC23)O1

Scaffold Graph level:
CC1CC2C3CCCC3C3(CCCCC23)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: Diterpenoids

NP-Likeness score: 2.792

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Chemical structure download