Summary

IMPPAT Phytochemical identifier: IMPHY014090

Phytochemical name: (E)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid

Synonymous chemical names:
isomorellic acid

External chemical identifiers:
CID:5366120

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Chemical structure information

SMILES:
CC(=CCc1c2OC34C(=CC5CC3C(OC4(C/C=C(/C(=O)O)C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C

InChI:
InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+

InChIKey:
COVMVPHACFXMAX-LICLKQGHSA-N

DeepSMILES:
CC=CCccOCC=CCCC6COC9C/C=C/C=O)O))C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)C)C=C6))))))O)))))))))))C

Functional groups:
C/C=C(C)C(=O)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: 3.663

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Chemical structure download