Summary

IMPPAT Phytochemical identifier: IMPHY014860

Phytochemical name: Cinncassiol C1

Synonymous chemical names:
cinncassiol c1

External chemical identifiers:
CID:46173966, ChEBI:81239

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Chemical structure information

SMILES:
OC[C@@H](C1=CC(=O)C2(C[C@]3([C@]1(C)C(=O)[C@]1(O3)[C@]2(O)CC[C@@H]([C@H]1O)C)O)C)C

InChI:
InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16?,17-,18-,19-,20-/m0/s1

InChIKey:
BKRBOORGXGTRIL-VYBQUAJNSA-N

DeepSMILES:
OC[C@@H]C=CC=O)CC[C@][C@]7C)C=O)[C@]O5)[C@]7O)CC[C@@H][C@H]6O))C))))))))O)))C)))))C

Functional groups:
CC(=O)C=C(C)C, CC(C)=O, CO, C[C@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=O)C34CCCCC3C1CC2O4

Scaffold Graph/Node level:
OC1CCC2C3CC1C1CCCCC1(O3)C2O

Scaffold Graph level:
CC1CCC2C3CC1C1CCCCC1(C3)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.248

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Chemical structure download