Cephalostatin 9

Details

• Internal ID: babfbd3e-5f58-460c-b4c2-5d7dc37b1818
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3'R,5S,5'S,6S,8R,9R,10S,11S,12S,14S,17R,20S,26S,27S,30R,34R,35R,39R,42S)-33-[(1R)-1,3-dihydroxy-3-methylbutyl]-3',8,10,33-tetrahydroxy-5'-(hydroxymethyl)-5,5',9,11,26,34-hexamethylspiro[13,32-dioxa-2,23-diazaundecacyclo[22.19.0.03,22.05,20.06,17.09,16.010,14.026,42.027,39.030,35.030,38]tritetraconta-1,3(22),15,23,37-pentaene-12,2'-oxolane]-29-one
• InChI: InChI=1S/C54H76N2O11/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-65-53(26,64)43(60)22-46(3,4)62)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,63)27(2)54(66-45)44(61)23-47(5,24-57)67-54/h14,19,26-32,34-35,41,43-45,57-58,60-64H,9-13,15-18,20-25H2,1-8H3/t26-,27+,28+,29+,30+,31-,32-,34+,35+,41-,43-,44-,45+,47+,48+,49+,50-,51-,52-,53?,54+/m1/s1
• InChI Key: XLBCKHQLKVRGAX-ODRYYMROSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₆N₂O₁₁
• Molecular Weight: 929.20 g/mol
• Exact Mass: 928.54491124 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 2.70

Synonyms

• CHEMBL256077

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	98.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.12%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.18%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.21%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.34%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	93.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.83%	86.33%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	92.11%	98.46%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.66%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.16%	89.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.12%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.93%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.66%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.49%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.27%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.73%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.87%	97.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.39%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.33%	96.90%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.20%	96.39%
CHEMBL3401	O75469	Pregnane X receptor	81.65%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.00%	93.85%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773228
• LOTUS: LTS0096264
• wikiData: Q105329859