Summary

IMPPAT Phytochemical identifier: IMPHY010245

Phytochemical name: Dregeoside AO1

Synonymous chemical names:
dregeoside ao1

External chemical identifiers:
CID:435773, ChEMBL:CHEMBL1996984

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Chemical structure information

SMILES:
COC1CC(OC(C1OC1CC(OC)C(C(O1)C)OC1OC(C)C(C(C1O)OC)OC1OC(CO)C(C(C1O)O)O)C)OC1C(OC)CC(OC1C)OC1CCC2(C(=CCC3C2C(OC(=O)C)C(OC(=O)CC(C)C)C2(C3(O)CCC2C(=O)C)C)C1)C

InChI:
InChI=1S/C62H100O25/c1-27(2)21-42(66)83-57-55(80-33(8)65)46-37(62(71)20-18-36(28(3)64)61(57,62)10)16-15-34-22-35(17-19-60(34,46)9)81-43-23-38(72-11)51(29(4)76-43)84-44-24-39(73-12)52(30(5)77-44)85-45-25-40(74-13)53(31(6)78-45)86-59-50(70)56(75-14)54(32(7)79-59)87-58-49(69)48(68)47(67)41(26-63)82-58/h15,27,29-32,35-41,43-59,63,67-71H,16-26H2,1-14H3

InChIKey:
PXGLRROUIHYIJI-UHFFFAOYSA-N

DeepSMILES:
COCCCOCC6OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))OCOCCO))CCC6O))O))O)))))))))))))))))C)))OCCOC))CCOC6C)))OCCCCC=CCCC6COC=O)C)))COC=O)CCC)C)))))CC6O)CCC5C=O)C))))))C))))))))C6))C

Functional groups:
CC(C)=O, CC=C(C)C, CO, COC, COC(C)=O, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C9CCCC9CCC78)C6)OC5)OC4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C9CCCC9CCC78)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: Pregnane steroids

NP-Likeness score: 1.845

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Chemical structure download