Summary

IMPPAT Phytochemical identifier: IMPHY000493

Phytochemical name: Alpha-guttiferin

Synonymous chemical names:
alpha-guttiferin

Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(O)c(c2c1c(C)c(c(=O)o2)C)C(=O)C1=CCCC(C1C(O)C)C

InChI:
InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3

InChIKey:
DMYAAHDGSITLHJ-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cO)ccc6cC)cc=O)o6))C)))))C=O)C=CCCCC6CO)C)))C

Functional groups:
CC=C(C)C, CO, c=O, cC(=O)C(C)=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C1=CCCCC1)c1cccc2ccc(=O)oc12

Scaffold Graph/Node level:
OC1CCC2CCCC(C(O)C3CCCCC3)C2O1

Scaffold Graph level:
CC1CCC2CCCC(C(C)C3CCCCC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.759

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Chemical structure download