10,11-Dihydrobislongiquinolide

Details

• Internal ID: 34794156-f4b4-4cda-af25-dfd61d5e9b7f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (5S)-5-[(2S,4R,7S)-3-[(2E,4E)-hexa-2,4-dienoyl]-6-[(E)-hex-4-enoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxo-2-bicyclo[2.2.2]oct-5-enyl]-4-hydroxy-3,5-dimethylfuran-2-one
• SMILES (Canonical): CC=CCCC(=O)C1=C(C2(C(C(C1C(C2=O)(C)O)C3(C(=C(C(=O)O3)C)O)C)C(=O)C=CC=CC)C)O
• SMILES (Isomeric): C/C=C/CCC(=O)C1=C([C@]2(C([C@H](C1[C@](C2=O)(C)O)[C@]3(C(=C(C(=O)O3)C)O)C)C(=O)/C=C/C=C/C)C)O
• InChI: InChI=1S/C28H34O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-10,12,14,19-21,31-32,35H,11,13H2,1-6H3/b9-7+,10-8+,14-12+/t19?,20?,21-,26-,27+,28+/m1/s1
• InChI Key: XSCIGHBPJLXBOV-COQTUYRXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₈
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.22536804 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.30

Synonyms

• (5S)-5-((2S,4R,7S)-3-((2E,4E)-hexa-2,4-dienoyl)-6-((E)-hex-4-enoyl)-5,7-dihydroxy-4,7-dimethyl-8-oxo-2-bicyclo(2.2.2)oct-5-enyl)-4-hydroxy-3,5-dimethylfuran-2-one
• (5S)-5-[(2S,4R,7S)-3-[(2E,4E)-hexa-2,4-dienoyl]-6-[(E)-hex-4-enoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxo-2-bicyclo[2.2.2]oct-5-enyl]-4-hydroxy-3,5-dimethylfuran-2-one
• RefChem:77361
• CHEBI:208594
• (5S)-5-[(2S,4R,7S)-3-[(2E,4E)-hexa-2,4-dienoyl]-6-[(E)-hex-4-enoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxo-2-bicyclo[2.2.2]oct-5-enyl]-4-hydroxy-3,5-dimethyluran-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.73%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	90.03%	94.75%
CHEMBL2581	P07339	Cathepsin D	89.80%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.14%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.23%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.78%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.01%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.95%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.73%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683016
• LOTUS: LTS0208888
• wikiData: Q105340935