Summary

IMPPAT Phytochemical identifier: IMPHY000430

Phytochemical name: Guavacoumaric acid

Synonymous chemical names:
guavacoumaric acid

External chemical identifiers:
CID:101211344, ZINC:ZINC000136714141

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Chemical structure information

SMILES:
O=C(/C=Cc1ccc(cc1)O)OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C

InChI:
InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1

InChIKey:
ADBNLBJPUAZWEK-HWRJJQNZSA-N

DeepSMILES:
O=C/C=Ccccccc6))O)))))))OC[C@@]C)[C@@H]O)[C@H]O)C[C@][C@H]6CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@@H]CC6))C))))C=O)O))))))))))C)))))C

Functional groups:
CC(=O)O, CC=C(C)C, CO, c/C=CC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC2C1CCC1C3CCC4CCCCC4C3=CCC12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC2C1CCC1C3CCC4CCCCC4C3CCC21

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 2.721

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Chemical structure download