Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009813

Phytochemical name: Isogarcinol

Synonymous chemical names:
isogarcinol, cambogin, Isogarcinol

External chemical identifiers:
CID:CID_11135781, ChEMBL:CHEMBL458934, ZINC:ZINC000044361207, SureChEMBL:SCHEMBL14865599, MolPort-044-561-821

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Chemical structure information

SMILES:
CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C

InChI:
InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1

InChIKey:
KXTNVBQRLRYVCO-LPSZMIQCSA-N

DeepSMILES:
CC=CC[C@]C=O)C=C[C@@]C6=O))C[C@@H]CO6)C)C))CC=CC)C))))))C[C@H]C8C)C))CC=CC)C))))))))C=O)cccccc6)O))O)))))))))))C

Functional groups:
cC(=O)C(=C(C)OC)C(=O)C, CC=C(C)C, cO, CC(=O)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C1=C2OCCCC23CCCC(C1=O)C3=O)c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1C(O)C2CCCC3(CCCOC13)C2O

Scaffold Graph level:
CC(C1CCCCC1)C1C(C)C2CCCC3(CCCCC13)C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 2.178

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Chemical structure download