Summary

IMPPAT Phytochemical identifier: IMPHY008634

Phytochemical name: Macrophyllic acid

Synonymous chemical names:
macrophyllic acid

External chemical identifiers:
CID:12312651

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Chemical structure information

SMILES:
OC(=O)C1(C)CCCC2(C1CCc1c2cc(c(c1C(C)C)O)c1cc2c(c(c1O)C(C)C)CCC1C2(C)CCCC1(C)C(=O)O)C

InChI:
InChI=1S/C40H54O6/c1-21(2)31-23-11-13-29-37(5,15-9-17-39(29,7)35(43)44)27(23)19-25(33(31)41)26-20-28-24(32(22(3)4)34(26)42)12-14-30-38(28,6)16-10-18-40(30,8)36(45)46/h19-22,29-30,41-42H,9-18H2,1-8H3,(H,43,44)(H,45,46)

InChIKey:
ITNCNPITYLLMNG-UHFFFAOYSA-N

DeepSMILES:
OC=O)CC)CCCCC6CCcc6cccc6CC)C)))O))cccccc6O))CC)C)))CCCC6C)CCCC6C)C=O)O)))))))))))))))))))))C

Functional groups:
CC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1-c1ccc3c(c1)C1CCCCC1CC3)C1CCCCC1CC2

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCC(C3CCC4CCC5CCCCC5C4C3)CC12

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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: Diterpenoids

NP Classifier Class: Totarane diterpenoids

NP-Likeness score: 1.203

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Chemical structure download