Summary

IMPPAT Phytochemical identifier: IMPHY010220

Phytochemical name: Isomorellin

Synonymous chemical names:
isomorellin

External chemical identifiers:
CID:12313004, ZINC:ZINC000000898941

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Chemical structure information

SMILES:
O=C/C(=C/C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C

InChI:
InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10+/t19-,23+,32+,33-/m1/s1

InChIKey:
COQAPWLZSHQTKA-PVKLYBQVSA-N

DeepSMILES:
O=C/C=C/C[C@@]OC[C@H][C@@]5OccC=O)C6=C[C@@H]C%13=O))C%10)))))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))))C)C))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13

Scaffold Graph level:
CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 3.769

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Chemical structure download