(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione

Details

• Internal ID: 1fff5682-3ae9-435f-ae2a-6c86cc9a045d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-9,9,18,20-tetramethyl-17-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione
• SMILES (Canonical): CC1C(C2C(C1=O)(CCC34CC56C(CC(C3C(=O)C2(O4)O)O)C(OC5CC(=O)O6)(C)C)C)C7C=C(C(=O)O7)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]2[C@@](C1=O)(CC[C@]34C[C@@]56[C@@H](C[C@@H]([C@H]3C(=O)[C@]2(O4)O)O)C(O[C@@H]5CC(=O)O6)(C)C)C)[C@H]7C=C(C(=O)O7)C
• InChI: InChI=1S/C29H36O10/c1-12-8-15(36-24(12)34)19-13(2)22(32)26(5)6-7-27-11-28-16(25(3,4)37-17(28)10-18(31)38-28)9-14(30)20(27)23(33)29(35,39-27)21(19)26/h8,13-17,19-21,30,35H,6-7,9-11H2,1-5H3/t13-,14-,15+,16-,17+,19+,20-,21-,26-,27-,28+,29-/m0/s1
• InChI Key: ZGKJDYYLPOZZOD-HOINKWQSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₀
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.23084734 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.60

Synonyms

There are no found synonyms.

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.41%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL325	Q13547	Histone deacetylase 1	96.51%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	94.59%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.77%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.94%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.36%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.70%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.47%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.09%	97.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.02%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.27%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.49%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.45%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.76%	93.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.75%	93.99%
CHEMBL299	P17252	Protein kinase C alpha	81.60%	98.03%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.25%	90.93%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.57%	100.00%

Plants that contains it

• Schisandra lancifolia

Cross-Links

• PubChem: 162916945
• LOTUS: LTS0191063
• wikiData: Q105375270