Summary

IMPPAT Phytochemical identifier: IMPHY001114

Phytochemical name: Arjunin

Synonymous chemical names:
arjunin

External chemical identifiers:
CID:102316370

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Chemical structure information

SMILES:
OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(-c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O

InChI:
InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)41(61)63-13-5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32(13)35)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31-,32-,35-,41?/m1/s1

InChIKey:
BQJLRFQOJZNELD-FNFXDCFUSA-N

DeepSMILES:
OCO[C@@H]COC=O)cccO)ccc6-ccO)cO)ccc6c=O)occcc-ccC=O)O[C@H]%27[C@@H][C@H]%31O))OC=O)cccO)ccc6)O))O)))))))))))ccO)cc6O))O))))))cc=O)o%12))c%106)))O))O))))))))))))O))O

Functional groups:
CO, COC(C)O, c=O, cC(=O)OC, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCOC2COC(=O)c3ccccc3-c3ccc4oc(=O)c5c(ccc6oc(=O)c3c4c65)-c3ccccc3C(=O)OC21)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCOC2COC(O)C3CCCCC3C3CCC4OC(O)C5C(CCC6OC(O)C3C4C65)C3CCCCC3C(O)OC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCC2CCC(C)C3CCCCC3C3CCC4CC(C)C5C(CCC6CC(C)C3C4C65)C3CCCCC3C(C)CC21)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.311

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Chemical structure download