Summary

IMPPAT Phytochemical identifier: IMPHY004975

Phytochemical name: 3,4-Dihydroxyrottlerin

Synonymous chemical names:
3,4-dihydroxy rottlerin

External chemical identifiers:
CID:5316826, ZINC:ZINC000059773522

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Chemical structure information

SMILES:
O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C30H28O10/c1-13-24(35)17(27(38)22(14(2)31)25(13)36)12-18-26(37)16-9-10-30(3,4)40-29(16)23(28(18)39)20(33)8-6-15-5-7-19(32)21(34)11-15/h5-11,32,34-39H,12H2,1-4H3/b8-6+

InChIKey:
LXWIYZXWHIMUOX-SOFGYWHQSA-N

DeepSMILES:
O=CccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))O)))))/C=C/cccccc6)O))O

Functional groups:
c/C=C/C(c)=O, cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cc(Cc2ccccc2)cc2c1OCC=C2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCOC21

Scaffold Graph level:
CC(CCC1CCCCC1)C1CC(CC2CCCCC2)CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Polyketides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phloroglucinols, Flavonoids

NP Classifier Class: Chalcones, Dimeric phloroglucinols

NP-Likeness score: 1.862

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Chemical structure download