Summary

IMPPAT Phytochemical identifier: IMPHY007263

Phytochemical name: 2-[(1R,2R)-2-[(1R,8aR)-1-(3-furanyl)-8a-methyl-5-methylene-3-oxo-1,6,7,8-tetrahydro-2-benzopyran-6-yl]-2,6,6-trimethyl-5-oxo-1-cyclohex-3-enyl]acetic acid methyl ester

Synonymous chemical names:
deoxyandirobin

External chemical identifiers:
CID:6708516, ChEMBL:CHEMBL3039353, ChEBI:93790

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)C1CC[C@@]2(C(=CC(=O)O[C@H]2c2cocc2)C1=C)C

InChI:
InChI=1S/C27H32O6/c1-16-18(26(4)11-8-21(28)25(2,3)20(26)14-22(29)31-6)7-10-27(5)19(16)13-23(30)33-24(27)17-9-12-32-15-17/h8-9,11-13,15,18,20,24H,1,7,10,14H2,2-6H3/t18?,20-,24-,26+,27+/m0/s1

InChIKey:
CUJHOPQCBJBWQL-GJGRSQDYSA-N

DeepSMILES:
COC=O)C[C@@H][C@]C)C=CC=O)C6C)C)))))CCC[C@@]C=CC=O)O[C@H]6ccocc5)))))))))C6=C)))C

Functional groups:
C=C(C)C1=CC(=O)OCC1, CC(=O)C=CC, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2=CC(=O)OC(c3ccoc3)C2CCC1C1C=CC(=O)CC1

Scaffold Graph/Node level:
CC1C(C2CCC(O)CC2)CCC2C1CC(O)OC2C1CCOC1

Scaffold Graph level:
CC1CCC(C2CCC3C(C4CCCC4)CC(C)CC3C2C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrans

ClassyFire Subclass: Pyranones and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.919

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Chemical structure download