Summary

IMPPAT Phytochemical identifier: IMPHY010793

Phytochemical name: Rugosin B

Synonymous chemical names:
rugosin b

Chemical structure information

SMILES:
OC1O[C@@H]2CO/C(=c3/cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(/c3=C3/[C@H](C(=O)O[C@H]2[C@@H]([C@H]1CC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)CC(=O)C(=C3O)O)O)O)/O

InChI:
InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,36-37,42,44-47,49-57,61,63H,5,7,9H2,(H,58,59)/b26-25-,40-13+/t12-,15-,24-,36-,37-,42?/m1/s1

InChIKey:
KWQKJZVABPRNSB-JISORMQWSA-N

DeepSMILES:
OCO[C@@H]CO/C=c/ccOcccccc6O))O))O)))C=O)O)))))cc/c/6=C/[C@H]C=O)O[C@H]%15[C@@H][C@H]%19CC=O)cccO)ccc6)O))O))))))))OC=O)cccO)ccc6)O))O)))))))))))CC=O)C=C/6O))O)))))))O))O)))))/O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=c3ccc(Oc4ccccc4)cc3=COCC3OCC(CC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)C2C1

Scaffold Graph/Node level:
OC1CCC2C3CCC(OC4CCCCC4)CC3COCC3OCC(CC(O)C4CCCCC4)C(OC(O)C4CCCCC4)C3OC(O)C2C1

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C(CCCC3CC(CC4CCCCC4)CCC32)CCC(CC(C)C2CCCCC2)C1CC(C)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Gallotannins

NP-Likeness score: 1.157

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Chemical structure download