Summary

IMPPAT Phytochemical identifier: IMPHY007944

Phytochemical name: Dregeoside Da1

Synonymous chemical names:
dregeoside da1

External chemical identifiers:
CID:102004552, ZINC:ZINC000261493077, MolPort-039-141-966

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Chemical structure information

SMILES:
CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3[C@H](O)[C@@H](O)[C@]3([C@]4(O)CC[C@@H]3[C@H](O)C)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)OC)O)C

InChI:
InChI=1S/C42H70O15/c1-19(43)25-13-15-42(48)26-11-10-23-16-24(12-14-40(23,5)31(26)33(45)38(47)41(25,42)6)55-29-17-27(49-7)35(21(3)52-29)56-30-18-28(50-8)36(22(4)53-30)57-39-34(46)37(51-9)32(44)20(2)54-39/h10,19-22,24-39,43-48H,11-18H2,1-9H3/t19-,20-,21-,22-,24+,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+/m1/s1

InChIKey:
ITPJPPQJMRCTTO-MZBHQFIOSA-N

DeepSMILES:
CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5[C@H]O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@H][C@H][C@H]6O))OC)))O))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C7CCCC7CCC56)C4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C7CCCC7CCC56)C4)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: Pregnane steroids

NP-Likeness score: 2.346

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Chemical structure download