Ceramicines A

Details

• Internal ID: 0359b723-affc-407d-829d-044c0168aadc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives
• IUPAC Name: [(4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate
• InChI: InChI=1S/C26H32O6/c1-14(27)32-22-21-17(28)6-8-20(29)26(21,4)19-9-11-24(2)16(15-10-12-31-13-15)5-7-18(24)25(19,3)23(22)30/h6-8,10,12-13,16-17,19,21-23,28,30H,5,9,11H2,1-4H3/t16-,17-,19-,21+,22+,23+,24-,25-,26-/m0/s1
• InChI Key: DTSROXJVONSDFR-ZFOFYTLHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₆
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.21988874 g/mol
• Topological Polar Surface Area (TPSA): 97.00 Ų
• XlogP: 2.80

Synonyms

• ((4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta(a)phenanthren-6-yl) acetate
• [(4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate
• RefChem:124450
• CHEMBL457896
• SCHEMBL29870747

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.58%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.64%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.32%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.81%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.40%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.26%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.01%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.79%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.16%	92.62%
CHEMBL5028	O14672	ADAM10	81.88%	97.50%
CHEMBL4040	P28482	MAP kinase ERK2	81.23%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	80.87%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.22%	97.28%

Plants that contains it

• Chisocheton ceramicus

Cross-Links

• PubChem: 24948959
• NPASS: NPC33938
• ChEMBL: CHEMBL457896
• LOTUS: LTS0064172
• wikiData: Q104989000