Summary

IMPPAT Phytochemical identifier: IMPHY007885

Phytochemical name: Eclalbasaponin II

Synonymous chemical names:
eclalbasaponin ii

External chemical identifiers:
CID:101243987

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H68O14/c1-37(2)14-15-42(36(51)52)21(16-37)20-8-9-25-39(5)12-11-26(55-34-32(49)30(47)28(45)22(18-43)53-34)38(3,4)24(39)10-13-40(25,6)41(20,7)17-27(42)56-35-33(50)31(48)29(46)23(19-44)54-35/h8,21-35,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23+,24-,25+,26-,27+,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1

InChIKey:
SWPIUPKKRPROAF-YGLONEJHSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))C=O)O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3C(OC3CCCCO3)CC2C2CCC3CC(OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C3CCC3C5CCCCC5C(OC5CCCCO5)CC43)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C3CCC3C5CCCCC5C(CC5CCCCC5)CC43)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.504

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Chemical structure download