Summary

IMPPAT Phytochemical identifier: IMPHY014619

Phytochemical name: Capsianoside C

Synonymous chemical names:
capsianoside c

External chemical identifiers:
CID:118550826, SureChEMBL:SCHEMBL17305091

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Chemical structure information

SMILES:
OCC1OC(OC(CC/C=C(/CC/C=C(/CC/C=C(COC2OC(C)C(C(C2O)OC2OC(COC3OC(C)C(C(C3OC(=O)/C(=C/C(C/C(=C/CC/C(=C/CCC(OC3OC(CO)C(C(C3OC3OC(CO)C(C(C3O)O)O)O)O)(C=C)C)/C)/C)O)/C)O)O)C(C(C2O)O)O)O)/C)C)C)(C=C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

InChI:
InChI=1S/C82H134O38/c1-13-81(11,119-79-71(63(99)56(92)49(34-85)112-79)117-75-65(101)59(95)54(90)47(32-83)110-75)28-18-26-39(4)21-15-20-38(3)23-17-25-42(7)36-106-74-68(104)69(53(89)45(10)108-74)116-77-67(103)61(97)58(94)51(114-77)37-107-78-70(62(98)52(88)44(9)109-78)115-73(105)43(8)31-46(87)30-41(6)24-16-22-40(5)27-19-29-82(12,14-2)120-80-72(64(100)57(93)50(35-86)113-80)118-76-66(102)60(96)55(91)48(33-84)111-76/h13-14,20,24-27,31,44-72,74-80,83-104H,1-2,15-19,21-23,28-30,32-37H2,3-12H3/b38-20+,39-26+,40-27+,41-24+,42-25-,43-31+

InChIKey:
AWBYFCMZVKGNSB-RPQRBYGFSA-N

DeepSMILES:
OCCOCOCCC/C=C/CC/C=C/CC/C=CCOCOCC)CCC6O))OCOCCOCOCC)CCC6OC=O)/C=C/CC/C=C/CC/C=C/CCCOCOCCO))CCC6OCOCCO))CCC6O))O))O)))))))O))O))))))C=C))C)))))/C)))))/C)))O)))/C)))))O))O)))))))CCC6O))O))O)))))))O)))))))/C)))))C)))))C)))))C=C))C)))CCC6O))O))OCOCCO))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CCCC=CCCC=CCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCC=CCCC=CCCC=CCCCOC3OCCCC3OC3CCCCO3)C2)O1

Scaffold Graph/Node level:
OC(CCCCCCCCCCCCCOC1OCCCC1OC1CCCCO1)OC1CCCOC1OCC1CCCC(OC2CCOC(OCCCCCCCCCCCCCCOC3OCCCC3OC3CCCCO3)C2)O1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCC1CCCCC1CC1CCCCC1)CC1CCCCC1CCC1CCCC(CC2CCCC(CCCCCCCCCCCCCCCCC3CCCCC3CC3CCCCC3)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Phytane diterpenoids

NP-Likeness score: 1.184

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Chemical structure download