Summary

IMPPAT Phytochemical identifier: IMPHY005331

Phytochemical name: Filicinoside B

Synonymous chemical names:
filicinoside b

External chemical identifiers:
CID:190855

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H](CCC2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)CC[C@@H](C4)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/C39H66O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h18-36,40-48H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39?/m0/s1

InChIKey:
DJKIYSUAUHFEBC-HPFSBQRHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]CCCO)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)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(C)(O)OC, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCCCC7)CC6CCC54)C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.272

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Chemical structure download