Summary

IMPPAT Phytochemical identifier: IMPHY008459

Phytochemical name: Jasamplexoside B

Synonymous chemical names:
jasamplexoside b

External chemical identifiers:
CID:101644266

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Chemical structure information

SMILES:
OC/C=C/1[C@@H](OC=C([C@H]1CC(=O)OC/C=C1/[C@@H](OC=C([C@H]1CC(=O)OC/C=C/1[C@@H](OC=C([C@H]1CC(=O)OCCc1ccc(cc1)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C59H76O35/c1-80-51(77)33-22-86-54(92-57-48(74)45(71)42(68)36(19-61)89-57)27(8-12-60)30(33)16-40(66)84-14-10-29-32(35(53(79)82-3)24-88-56(29)94-59-50(76)47(73)44(70)38(21-63)91-59)18-41(67)85-15-11-28-31(17-39(65)83-13-9-25-4-6-26(64)7-5-25)34(52(78)81-2)23-87-55(28)93-58-49(75)46(72)43(69)37(20-62)90-58/h4-8,10-11,22-24,30-32,36-38,42-50,54-64,68-76H,9,12-21H2,1-3H3/b27-8-,28-11-,29-10+/t30-,31-,32-,36+,37+,38+,42+,43+,44+,45-,46-,47-,48+,49+,50+,54-,55-,56-,57-,58-,59-/m0/s1

InChIKey:
OEFOYKOYPALOQZ-WXDWINSRSA-N

DeepSMILES:
OC/C=C[C@@H]OC=C[C@H]6CC=O)OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OC/C=C[C@@H]OC=C[C@H]6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

Functional groups:
C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(CC(=O)OCC=C2C(CC(=O)OCC=C3C(CC(=O)OCCc4ccccc4)C=COC3OC3CCCCO3)C=COC2OC2CCCCO2)C=COC1OC1CCCCO1

Scaffold Graph/Node level:
CC1C(CC(O)OCCC2C(CC(O)OCCC3C(CC(O)OCCC4CCCCC4)CCOC3OC3CCCCO3)CCOC2OC2CCCCO2)CCOC1OC1CCCCO1

Scaffold Graph level:
CC(CCCC1C(CC(C)CCCC2C(CC(C)CCCC3CCCCC3)CCCC2CC2CCCCC2)CCCC1CC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Hexacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 0.79

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Chemical structure download