Summary

IMPPAT Phytochemical identifier: IMPHY010164

Phytochemical name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-methoxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[10.

Synonymous chemical names:
filicinoside a

External chemical identifiers:
CID:101663378, ZINC:ZINC000255221479

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)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/C40H68O14/c1-19(18-50-36-34(47)32(45)30(43)27(16-41)52-36)8-13-40(49-5)20(2)29-26(54-40)15-25-23-7-6-21-14-22(9-11-38(21,3)24(23)10-12-39(25,29)4)51-37-35(48)33(46)31(44)28(17-42)53-37/h19-37,41-48H,6-18H2,1-5H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40+/m0/s1

InChIKey:
JOLRNAYMVQBIMR-RZMCLHSPSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC[C@H]CC[C@@]OC))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:
CO, CO[C@@H](C)OC, CO[C@@](C)(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: 2.285

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Chemical structure download