Summary

IMPPAT Phytochemical identifier: IMPHY008712

Phytochemical name: Floribundasaponin D

Synonymous chemical names:
floribunda saponin d, floribundasaponin d

External chemical identifiers:
CID:3085377

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)C(C(C1OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C57H92O24/c1-21-11-16-57(70-20-21)22(2)34-32(81-57)18-31-29-10-9-27-17-28(12-14-55(27,7)30(29)13-15-56(31,34)8)75-54-45(69)40(64)49(33(19-58)76-54)80-53-44(68)39(63)48(26(6)74-53)79-52-43(67)38(62)47(25(5)73-52)78-51-42(66)37(61)46(24(4)72-51)77-50-41(65)36(60)35(59)23(3)71-50/h9,21-26,28-54,58-69H,10-20H2,1-8H3/t21-,22?,23?,24?,25?,26?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57-/m1/s1

InChIKey:
BGKCLQRSLIABIL-WTFXCLKESA-N

DeepSMILES:
OCCOCOCCCCC=CCCC6CCCC6CCC5CC)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C))))))CCC6OCOCC)CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))))))))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C7CCC7C9CC%10(CCCCO%10)OC9CC78)C6)OC5)OC4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C7CCC7C9CC%10(CCCCC%10)CC9CC78)C6)CC5)CC4)CC3)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: 1.881

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Chemical structure download