Summary

IMPPAT Phytochemical identifier: IMPHY001167

Phytochemical name: Davallic acid

Synonymous chemical names:
davallic acid

External chemical identifiers:
CID:101981633, ZINC:ZINC000255273246

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O)C)C

InChI:
InChI=1S/C30H48O2/c1-19(2)20-9-12-24-27(20,4)17-18-29(6)22-10-11-23-26(3,21(22)13-16-30(24,29)7)14-8-15-28(23,5)25(31)32/h13,19-20,22-24H,8-12,14-18H2,1-7H3,(H,31,32)/t20-,22+,23-,24-,26-,27-,28+,29-,30+/m1/s1

InChIKey:
VLZYGCGUSDGSGB-QEXOVJPUSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@]6C)CCC[C@]6C)C=O)O)))))))))))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.131

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Chemical structure download