Summary

IMPPAT Phytochemical identifier: IMPHY006643

Phytochemical name: Cinncassiol B

Synonymous chemical names:
cincassiol b, cinncassiol b

External chemical identifiers:
CID:71448932, ChEBI:138847

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Chemical structure information

SMILES:
OCC([C@@]1(O)C[C@@]2([C@@]3([C@@]1(C)[C@]1(O)C[C@@]2(C)[C@@]2([C@]3(O1)[C@H](O)[C@H](CC2)C)O)O)O)C

InChI:
InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1

InChIKey:
LIGPZBKBGCJTGC-VSDDQSBZSA-N

DeepSMILES:
OCC[C@@]O)C[C@@][C@@][C@@]5C)[C@]O)C[C@@]6C)[C@@][C@]7O6)[C@H]O)[C@H]CC6))C))))O))))))O))O))))C

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

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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: Prezizaane sesquiterpenoids

NP-Likeness score: 2.852

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Chemical structure download