Summary

IMPPAT Phytochemical identifier: IMPHY002572

Phytochemical name: Tingenone

Synonymous chemical names:
maitenin, tingenin a, tingenone

External chemical identifiers:
CID:101520, ChEMBL:CHEMBL432519, ZINC:ZINC000005760627, SureChEMBL:SCHEMBL17064

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Chemical structure information

SMILES:
C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C

InChI:
InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1

InChIKey:
WSTYNZDAOAEEKG-GWJSGULQSA-N

DeepSMILES:
C[C@@H]C[C@@H][C@@]CC6=O)))C)CC[C@][C@@]6C)CC[C@@]C6=CC=CC6=CC=O)C=C6C))O)))))))))C)))))C

Functional groups:
CC(C)=O, CC1=C(O)C(=O)C=C2CC(C)=CC=C21

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3C(CCC4C3CCC3CC(=O)CCC34)C2=C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CC(O)CCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CC(C)CCC4CCC23)C1

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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: Terpenoids

NP Classifier Superclass: Triterpenoids

NP-Likeness score: 3.463

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Chemical structure download