6JI

5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

Created:	2022-02-15
Last modified:	2022-03-02

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3 entries where 6JI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	9
Bond Count	65
Aromatic Bond Count	0

2D diagram of 6JI

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Chemical Component Summary
Name	5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Formula	C₂₄ H₃₂ O₄
Molecular Weight	384.508
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6
SMILES	OpenEye OEToolkits	2.0.7	CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O
Canonical SMILES	CACTVS	3.385	C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)C=C6
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O
InChI	InChI	1.03	InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
InChIKey	InChI	1.03	ATLJNLYIJOCWJE-CWMZOUAVSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB19835
Name	Bufogenin
Groups	experimental
Description	Bufogenin is a small molecule drug. Bufogenin has a monoisotopic molecular weight of 384.23 Da.
Synonyms	Resibufogenin Bufogenin
Categories	Cardanolides Cardiac Glycosides Cardiotonic Agents Cardiovascular Agents Compounds used in a research, industrial, or household setting Fused-Ring Compounds Glycosides Protective Agents Steroids
CAS number	465-39-4

Related Resource References

Resource Name	Reference
PubChem	6917974
ChEMBL	CHEMBL250172
ChEBI	CHEBI:31319

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.