Summary

IMPPAT Phytochemical identifier: IMPHY002708

Phytochemical name: Pseudojujubogenin

Synonymous chemical names:
pseudojujubogenin

External chemical identifiers:
CID:101324856

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Chemical structure information

SMILES:
CC(=CC1CO[C@@]23[C@H](C1(C)O)[C@H]1CC[C@H]4[C@@]([C@@]1(C3)CO2)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H48O4/c1-18(2)14-19-15-33-30-16-29(17-34-30)20(24(30)28(19,7)32)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,29)6/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19?,20-,21+,22-,23+,24+,26+,27-,28?,29+,30-/m1/s1

InChIKey:
XXMXKZMQNIHTRQ-KUZIZKBRSA-N

DeepSMILES:
CC=CCCO[C@][C@H]C6C)O))[C@H]CC[C@H][C@@][C@@]6C9)CO%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))))))C

Functional groups:
CC=C(C)C, CO, CO[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12C4

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.285

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Chemical structure download