Summary

IMPPAT Phytochemical identifier: IMPHY009535

Phytochemical name: sarsasapogenin 3-O-{beta-D-glucopyranosyl-(1->3)-[beta-D-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-beta-D-glucopyranoside}

Synonymous chemical names:
asparagoside f

External chemical identifiers:
CID:129626614, ChEBI:134508

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI:
InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-47-40(62)43(71-45-38(60)35(57)34(56)29(15-51)66-45)42(31(17-53)68-47)70-46-39(61)36(58)41(30(16-52)67-46)69-44-37(59)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,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+/m0/s1

InChIKey:
JGMVGSROWHLFSW-XXQDOQPGSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@H]CO6))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OC2CCC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCCO3)OC2)OC1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3COC(OC4CCC5C(CCC6C5CCC5C7CC8(CCCCO8)OC7CC56)C4)CC3OC3CCCCO3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8(CCCCC8)CC7CC56)C4)CC3CC3CCCCC3)CC2)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: Spirostane steroids

NP-Likeness score: 2.028

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Chemical structure download