Summary

IMPPAT Phytochemical identifier: IMPHY003003

Phytochemical name: Purpureagitosid

Synonymous chemical names:
purpureagitosid

External chemical identifiers:
CID:401298, ChEMBL:CHEMBL1968031

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Chemical structure information

SMILES:
OCC1OC(OC2C[C@@H]3CC[C@@H]4[C@@H](C3(C[C@H]2O)C)CCC2([C@H]4CC3C2[C@@H]([C@@](O3)(O)CCC(COC2OC(CO)C(C(C2O)O)O)C)C)C)C(C(C1OC1OC(CO)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OCC(C(C1O)O)O)O)O)O

InChI:
InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,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?,51?,52?,53?,54?,55?,56+/m0/s1

InChIKey:
PYVSHVUPVKOSBE-YYBGWXCUSA-N

DeepSMILES:
OCCOCOCC[C@@H]CC[C@@H][C@@H]C6C[C@H]%10O)))C))CCC[C@H]6CCC5[C@@H][C@@]O5)O)CCCCOCOCCO))CCC6O))O))O)))))))C)))))C))))))C))))))))))))CCC6OCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCCC6O))O))O)))))))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)CC4CCC23)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)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: 1.807

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Chemical structure download