Summary

IMPPAT Phytochemical identifier: IMPHY003904

Phytochemical name: saikosaponin B1

Synonymous chemical names:
saikosaponin b1

External chemical identifiers:
CID:9875547, ChEMBL:CHEMBL3613729, ZINC:ZINC000085643348, SureChEMBL:SCHEMBL7518825, MolPort-020-005-864

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1

InChIKey:
WRYJYFCCMSVEPQ-MNIDVGFKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@@H]O[C@@H][C@@H]6O))C)))O[C@H]CC[C@][C@H][C@]6C)CO)))CC[C@@][C@@H]6C=CC=CCCC)C)CC[C@@]6[C@H]C[C@@]%14%10C)))O))CO))))))))))))C)))))C))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCC(OC4CC(OC5CCCCO5)CCO4)CC3CCC2C2CCC3CCCCC3=C12

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)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: 2.929

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Chemical structure download