Summary

IMPPAT Phytochemical identifier: IMPHY004197

Phytochemical name: Dtxsid10977951

Synonymous chemical names:
cinnzeylanol, cinzeylanol

External chemical identifiers:
CID:3085241

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Chemical structure information

SMILES:
CC1CCC2([C@@]3([C@@H]1O)OC1(C4(C3(O)C(C2(C)C1)(O)C[C@]4(O)C(C)C)C)O)O

InChI:
InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3/t11?,12-,13?,14?,15+,16?,17?,18?,19-,20?/m1/s1

InChIKey:
TVHZPQAYPSOHQT-RTWQWHHJSA-N

DeepSMILES:
CCCCC[C@@][C@@H]6O))OCCC5O)CC8C)C6))O)C[C@]5O)CC)C))))))C))O))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23OC4CC(C5CCC4C52)C3C1

Scaffold Graph/Node level:
C1CCC23OC4CC(C5CCC4C52)C3C1

Scaffold Graph level:
C1CCC23CC4CC(C5CCC4C52)C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Hirsutane sesquiterpenoids

NP-Likeness score: 2.946

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Chemical structure download