Summary

IMPPAT Phytochemical identifier: IMPHY005802

Phytochemical name: Macedonic acid

Synonymous chemical names:
macedonic acid

External chemical identifiers:
CID:193076, ZINC:ZINC000031538956

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Chemical structure information

SMILES:
OC(=O)[C@@]1(C)CC2=C3C=C[C@H]4[C@@]([C@]3(C)CC[C@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O

InChI:
InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(27(20,4)12-11-22(25)31)9-8-18-19-16-28(5,24(33)34)23(32)17-26(19,3)14-15-29(18,30)6/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,26-,27-,28-,29+,30+/m0/s1

InChIKey:
QWQDOXKORDLUFG-JKBYBQJKSA-N

DeepSMILES:
OC=O)[C@@]C)CC=CC=C[C@H][C@@][C@]6C)CC[C@]%10C[C@H]%14O)))C)))))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCCC3CCC2C2CCC3CCCCC3=C12

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Oleanane triterpenoids

NP-Likeness score: 3.06

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Chemical structure download