Summary

IMPPAT Phytochemical identifier: IMPHY007244

Phytochemical name: Acacic acid lactone

Synonymous chemical names:
acacic acid lactone

External chemical identifiers:
CID:6712546, ChEMBL:CHEMBL464963, ZINC:ZINC000005923014, FDASRS:MCC1065ZJ4, SureChEMBL:SCHEMBL2168256

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Chemical structure information

SMILES:
O[C@@H]1C[C@]2(C)C(=CC[C@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)CC[C@@H](C2(C)C)O)[C@H]2[C@@]31C[C@H](OC3=O)C(C2)(C)C

InChI:
InChI=1S/C30H46O4/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(32)30(18)16-23(25)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,27-,28+,29+,30+/m0/s1

InChIKey:
GVUMSYCSEREXHD-BHUKMDKLSA-N

DeepSMILES:
O[C@@H]C[C@]C)C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@H][C@]6C[C@H]OC5=O)))CC6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2

Scaffold Graph/Node level:
OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2

Scaffold Graph level:
CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2

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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: 3.429

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Chemical structure download