Summary

IMPPAT Phytochemical identifier: IMPHY001388

Phytochemical name: Senegose A

Synonymous chemical names:
senegose a

External chemical identifiers:
CID:44566678, ChEMBL:CHEMBL504200

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Chemical structure information

SMILES:
OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O

InChI:
InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-11-15-32(68)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-10-14-31(67)33(18-28)81-3)55(44(73)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-64,67-68,71-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1

InChIKey:
KEOOBLDQSOGREN-HSMVKCCNSA-N

DeepSMILES:
OC[C@H]O[C@@][C@H][C@@H]5O))OC=O)cccccc6)))))))))COC=O)/C=C/cccccc6)OC)))O))))))))))O[C@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]COC=O)C))))[C@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))OC=O)/C=C/cccccc6)OC)))O

Functional groups:
CO, COC(C)=O, CO[C@@H](C)OC, C[C@](C)(OC)O[C@H](C)OC, c/C=C/C(=O)OC, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1(OC2OCC(OC(=O)C=Cc3ccccc3)C(OC3CCC(OC4CCCCO4)CO3)C2OC2CCCCO2)OCCC1OC(=O)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1(OC2OCC(OC(O)CCC3CCCCC3)C(OC3CCC(OC4CCCCO4)CO3)C2OC2CCCCO2)OCCC1OC(O)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1(CC2CCC(CC(C)CCC3CCCCC3)C(CC3CCC(CC4CCCCC4)CC3)C2CC2CCCCC2)CCCC1CC(C)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.96

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Chemical structure download