Summary

IMPPAT Phytochemical identifier: IMPHY001473

Phytochemical name: 3'-Prenylrubranine

Synonymous chemical names:
3'-prenylrubranine, 3’-prenylrubranine

External chemical identifiers:
CID:42607682, ZINC:ZINC000102943711

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(C(=O)/C=C/c2ccccc2)c2c3c1O[C@]1(C)CC[C@@H]([C@@H]3C1)C(O2)(C)C)C

InChI:
InChI=1S/C30H34O4/c1-18(2)11-13-20-26(32)25(23(31)14-12-19-9-7-6-8-10-19)28-24-21-17-30(5,34-27(20)24)16-15-22(21)29(3,4)33-28/h6-12,14,21-22,32H,13,15-17H2,1-5H3/b14-12+/t21-,22-,30+/m0/s1

InChIKey:
FYCUILMSDSLIGD-NLBJBFNFSA-N

DeepSMILES:
CC=CCccO)cC=O)/C=C/cccccc6)))))))))ccc6O[C@]C)CC[C@@H][C@@H]8C6))CO%10)C)C)))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c3c1OCC1CCC(CC31)O2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OC3CCC4COC1C2C4C3

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CC3CCC4CCC1C2C4C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 2.285

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Chemical structure download