Summary

IMPPAT Phytochemical identifier: IMPHY009052

Phytochemical name: (3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-

Synonymous chemical names:
polyphyllin g

External chemical identifiers:
CID:102004425, MolPort-039-052-307

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO)OC1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C51H84O22/c1-21(20-65-45-40(61)38(59)35(56)30(17-52)68-45)9-14-51(64-6)22(2)33-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,4)27(26)11-13-50(28,33)5)67-48-42(63)44(72-46-41(62)37(58)34(55)23(3)66-46)43(32(19-54)70-48)71-47-39(60)36(57)31(18-53)69-47/h7,21-23,25-48,52-63H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46?,47+,48-,49+,50+,51-/m1/s1

InChIKey:
GJHYVTIBXQFLKG-LFCIMBHQSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OC))CC[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O[C@@H]O[C@@H][C@H][C@@H]5O))O))CO)))))))OCO[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CC(OC4CCCCO4)C(OC4CCCO4)CO3)CCC2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)C(OC6CCCO6)CO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC8)C(CC8CCCCC8)C7)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: 2.056

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Chemical structure download