Summary

IMPPAT Phytochemical identifier: IMPHY002430

Phytochemical name: Hippophaenin B

Synonymous chemical names:
hippophaenin b

External chemical identifiers:
CID:101601938

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Chemical structure information

SMILES:
O=C1O[C@H]([C@@H](COC(=O)c2c(-c3c1cc(O)c(c3O)O)c(O)c(c(c2)Oc1c(cc(c(c1O)O)O)C(=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C1OC(=O)c2cc(O)c(c(c2-c2c3C(=O)O[C@H]1[C@@H](O)c3c(O)c(c2O)O)O)O

InChI:
InChI=1S/C48H32O31/c49-13-1-8(2-14(50)26(13)54)44(69)76-19-7-74-45(70)11-6-18(75-39-12(43(67)68)5-17(53)29(57)38(39)66)30(58)33(61)21(11)20-9(3-15(51)27(55)31(20)59)46(71)77-40(19)42-41-36(64)25-24(48(73)78-41)23(34(62)37(65)35(25)63)22-10(47(72)79-42)4-16(52)28(56)32(22)60/h1-6,19,36,40-42,49-66H,7H2,(H,67,68)/t19-,36+,40-,41+,42?/m1/s1

InChIKey:
ICGSOLGBHDVXJA-SQQOADMPSA-N

DeepSMILES:
O=CO[C@H][C@@H]COC=O)cc-cc%11ccO)cc6O))O))))))cO)ccc6)Occcccc6O))O))O)))C=O)O))))))O))))))))OC=O)cccO)ccc6)O))O))))))))COC=O)cccO)ccc6-ccC=O)O[C@H]%14[C@@H]O)c6cO)cc%10O))O)))))))))))O))O

Functional groups:
CO, cC(=O)O, cC(=O)OC, cO, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1COC(=O)c2cc(Oc3ccccc3)ccc2-c2ccccc2C(=O)OC1C1OC(=O)c2ccccc2-c2cccc3c2C(=O)OC1C3)c1ccccc1

Scaffold Graph/Node level:
OC(OC1COC(O)C2CC(OC3CCCCC3)CCC2C2CCCCC2C(O)OC1C1OC(O)C2CCCCC2C2CCCC3CC1OC(O)C32)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC(C)C2CC(CC3CCCCC3)CCC2C2CCCCC2C(C)CC1C1CC(C)C2CCCCC2C2CCCC3CC1CC(C)C32)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: 1.104

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Chemical structure download