Summary

IMPPAT Phytochemical identifier: IMPHY001966

Phytochemical name: Capsianoside E

Synonymous chemical names:
capsianoside e

External chemical identifiers:
CID:118550821, SureChEMBL:SCHEMBL17305084

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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/CC/C(=C/CC/C(=C/CCC(OC3OC(CO)C(C(C3OC3OC(CO)C(C(C3O)O)O)O)O)(C=C)C)/C)/C)/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/C82H134O37/c1-13-81(11,118-79-71(63(98)56(91)49(35-85)111-79)116-75-65(100)59(94)54(89)47(33-83)109-75)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-74-68(103)69(53(88)46(10)107-74)115-77-67(102)61(96)58(93)51(113-77)38-106-78-70(62(97)52(87)45(9)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(64(99)57(92)50(36-86)112-80)117-76-66(101)60(95)55(90)48(34-84)110-76/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+

InChIKey:
UXMODMFPEVZYRG-JZKHGTLTSA-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)))))/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: 1.06

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Chemical structure download