Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015428

Phytochemical name: Masticadienolic acid

Synonymous chemical names:
masticadienolic acid, 3-epimasticadienolalic-acid, Masticadienolic acid

External chemical identifiers:
CID:CID_102004474, ZINC:ZINC000040584549, MolPort-039-052-641

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Chemical structure information

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

InChI:
InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22-,24-,25-,28+,29-,30+/m0/s1

InChIKey:
UILQHUKSFUOOLH-MCGHDPRASA-N

DeepSMILES:
C[C@H][C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))CC/C=C\C=O)O))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.524

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Chemical structure download