Summary

IMPPAT Phytochemical identifier: IMPHY011473

Phytochemical name: Geraniin

Synonymous chemical names:
geraniin, geranin

External chemical identifiers:
CID:3001497, ChEMBL:CHEMBL506069, ChEBI:5328, ZINC:ZINC000169289506

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Chemical structure information

SMILES:
O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3-c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O

InChI:
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1

InChIKey:
JQQBXPCJFAKSPG-SVYIMCMUSA-N

DeepSMILES:
O=CcccO)ccc6)O))O)))))O[C@@H]O[C@@H]COC=O)cccO)ccc6-ccC=O)O[C@@H][C@H]%18OC=O)cccO)ccc6[C@@H]C=CC=O)[C@]O8)C6O)O))O))))C=O)O[C@H]%29%15)))))))O)))))))))))ccO)cc6O))O)))))))O))O

Functional groups:
cC(=O)OC, cC(=O)O[C@@H](C)OC, cO, cO[C@@]1(O)C(=O)C=C(C(=O)OC)CC1(O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C3COC(=O)c4ccccc4-c4ccccc4C(=O)OC2C(OC(=O)c2cccc4c2C2CC(O4)C(=O)C=C12)C(OC(=O)c1ccccc1)O3

Scaffold Graph/Node level:
OC1CC2C(O)OC3C4COC(O)C5CCCCC5C5CCCCC5C(O)OC3C(OC(O)C3CCCC5OC1CC2C53)C(OC(O)C1CCCCC1)O4

Scaffold Graph level:
CC(CC1CC2CCC(C)C3CCCCC3C3CCCCC3C(C)CC3C2CC(C)C2CC(C)C4CC5CCCC(C(C)CC13)C5C2C4)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: 1.516

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Chemical structure download