Summary

IMPPAT Phytochemical identifier: IMPHY009210

Phytochemical name: (3beta,16alpha)-13,28-Epoxyoleanane-3,16-diol

Synonymous chemical names:
protoprimulagenin a

External chemical identifiers:
CID:12114129, ChEMBL:CHEMBL496639, ChEBI:70987, ZINC:ZINC000040425375

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Chemical structure information

SMILES:
O[C@@H]1C[C@@]2(C)[C@]3(C)CC[C@@H]4[C@]([C@H]3CC[C@@]32[C@H]2[C@]1(CO3)CCC(C2)(C)C)(C)CC[C@@H](C4(C)C)O

InChI:
InChI=1S/C30H50O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-23,31-32H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,26-,27+,28-,29+,30-/m0/s1

InChIKey:
LFBHIAAGGTTWAT-DNSXXVLGSA-N

DeepSMILES:
O[C@@H]C[C@@]C)[C@]C)CC[C@@H][C@][C@H]6CC[C@]%10[C@H][C@]%14CO5))CCCC6)C)C))))))))))C)CC[C@@H]C6C)C))O

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC23OCC4(CCCCC42)CCC13

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC23CCC4(CCCCC42)CCC13

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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: 3.152

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Chemical structure download