Summary

IMPPAT Phytochemical identifier: IMPHY005041

Phytochemical name: 4-Hydroxyrottlerin

Synonymous chemical names:
4-hydroxy-rottlerin

External chemical identifiers:
CID:5318333, ChEMBL:CHEMBL4579571, ZINC:ZINC000059773470

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O

InChI:
InChI=1S/C30H28O9/c1-14-24(34)19(27(37)22(15(2)31)25(14)35)13-20-26(36)18-11-12-30(3,4)39-29(18)23(28(20)38)21(33)10-7-16-5-8-17(32)9-6-16/h5-12,32,34-38H,13H2,1-4H3/b10-7+

InChIKey:
VBFAFCWNQAXIRN-JXMROGBWSA-N

DeepSMILES:
Occcccc6))/C=C/C=O)ccO)cCccO)cC)ccc6O))C=O)C)))O))))))ccc6OCC)C)C=C6))))))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: 1.794

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Chemical structure download