Summary

IMPPAT Phytochemical identifier: IMPHY011535

Phytochemical name: Isoneriucoumaric acid

Synonymous chemical names:
isonericoumaric acid, neriucoumaric acid

External chemical identifiers:
CID:10100394, ZINC:ZINC000255227477

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Chemical structure information

SMILES:
O=C(O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(33(42)35(3,4)29(36)17-18-38(30,37)7)45-31(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40,42H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1

InChIKey:
LPLNPAQMNWFTAI-SVRRIJHPSA-N

DeepSMILES:
O=CO[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@H]C)CC6)))))C=O)O))))))))))C)))))))))/C=C/cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2CCC3C4CCC5CCCCC5C4=CCC3C2C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

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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: 2.79

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Chemical structure download