Summary

IMPPAT Phytochemical identifier: IMPHY000772

Phytochemical name: Iguesterin

Synonymous chemical names:
iguesterin

External chemical identifiers:
CID:46881919, ChEMBL:CHEMBL1092796, SureChEMBL:SCHEMBL20988640

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Chemical structure information

SMILES:
CC1=CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C

InChI:
InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1

InChIKey:
FLMDVQMCMIGPEK-IPTPSVHJSA-N

DeepSMILES:
CC=CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)C=C6C))O))))))))[C@]6CC%10))C)))C))))))C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

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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: 3.549

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Chemical structure download