Summary

IMPPAT Phytochemical identifier: IMPHY009238

Phytochemical name: Sarothralin

Synonymous chemical names:
sarothralin

External chemical identifiers:
CID:354448

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Chemical structure information

SMILES:
CC(=CCOc1cc(O)c(c(c1C(=O)c1ccccc1)O)CC1=C(O)C(C(=O)C(=C1O)C(=O)C(C)C)(C)C)C

InChI:
InChI=1S/C31H34O8/c1-16(2)12-13-39-22-15-21(32)19(27(35)23(22)26(34)18-10-8-7-9-11-18)14-20-28(36)24(25(33)17(3)4)30(38)31(5,6)29(20)37/h7-12,15,17,32,35-37H,13-14H2,1-6H3

InChIKey:
CTSAWQOSUXMFIZ-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccO)ccc6C=O)cccccc6))))))))O))CC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C))))))))))))C

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

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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: 1.563

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Chemical structure download