Summary

IMPPAT Phytochemical identifier: IMPHY003879

Phytochemical name: Sennoside D

Synonymous chemical names:
sennoside d

External chemical identifiers:
CID:46173830, ChEBI:80735, ZINC:ZINC000169722602, FDASRS:420RX05469

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Chemical structure information

SMILES:
OCc1cc(O)c2c(c1)[C@@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26+,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1

InChIKey:
ZFWOUNNKSHIAFK-MIIKWYNKSA-N

DeepSMILES:
OCcccO)ccc6)[C@@H][C@@H]cccccc6C=O)cc%10cccc6O)))C=O)O))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))ccC6=O))cccc6)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(C2c3ccccc3C(=O)c3c(OC4CCCCO4)cccc32)c2cccc(OC3CCCCO3)c21

Scaffold Graph/Node level:
OC1C2CCCCC2C(C2C3CCCCC3C(O)C3C(OC4CCCCO4)CCCC32)C2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1C2CCCCC2C(C2C3CCCCC3C(C)C3C(CC4CCCCC4)CCCC32)C2CCCC(CC3CCCCC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthracenecarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.157

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Chemical structure download