Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010917

Phytochemical name: Sarothralen A

Synonymous chemical names:
sarothralen a, Sarothralen A

External chemical identifiers:
CID:CID_101708792

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Chemical structure information

SMILES:
C/C(=C\Cc1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)c(c(c1O)C(=O)C(C)C)O)/CCC=C(C)C

InChI:
InChI=1S/C33H44O8/c1-16(2)11-10-12-19(7)13-14-20-27(36)21(29(38)23(28(20)37)25(34)17(3)4)15-22-30(39)24(26(35)18(5)6)32(41)33(8,9)31(22)40/h11,13,17-18,36-40H,10,12,14-15H2,1-9H3/b19-13+

InChIKey:
CGZLREDAQUWTBU-CPNJWEJPSA-N

DeepSMILES:
C/C=C\CccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C=O)CC)C))))O)))))))/CCC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(Cc2ccccc2)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCCCC2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Dimeric phloroglucinols

NP-Likeness score: 2.09

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Chemical structure download