Summary

IMPPAT Phytochemical identifier: IMPHY006222

Phytochemical name: Sarothralin G

Synonymous chemical names:
sarothralin g

External chemical identifiers:
CID:6439304

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Chemical structure information

SMILES:
C/C(=CCc1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C(=O)c1ccccc1)O)/CCC=C(C)C

InChI:
InChI=1S/C36H42O8/c1-19(2)12-11-13-21(5)16-17-23-30(39)24(32(41)26(31(23)40)29(38)22-14-9-8-10-15-22)18-25-33(42)27(28(37)20(3)4)35(44)36(6,7)34(25)43/h8-10,12,14-16,20,39-43H,11,13,17-18H2,1-7H3/b21-16+

InChIKey:
RMSBSMAHNIPYEI-LTGZKZEYSA-N

DeepSMILES:
C/C=CCccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C=O)cccccc6))))))))O)))))))/CCC=CC)C

Functional groups:
C/C=C(/C)C, CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, cC(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(Cc2cccc(C(=O)c3ccccc3)c2)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCCC(C(O)C3CCCCC3)C2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCC(C(C)C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzophenones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 1.808

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Chemical structure download