CID 10350801

Details

• Internal ID: 3783795b-f725-4511-a4b8-aba0ca0bcda1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids
• SMILES (Canonical): CC1C2(CCC(CO2)(C)O)OC3C1(C4(C(CC5C(C4=C3)CCC6C5(CC7=C(C6)N=C8CC9(C(CCC1C9CC(C2(C1=CC1C2(C(C2(O1)CCC(CO2)(C)O)C)O)C)O)CC8=N7)C)C)O)C)O
• SMILES (Isomeric): C[C@@H]1[C@@]2(CC[C@](CO2)(C)O)O[C@@H]3[C@]1([C@]4([C@@H](C[C@H]5[C@H](C4=C3)CC[C@@H]6[C@@]5(CC7=C(C6)N=C8C[C@]9([C@@H](CC[C@@H]1[C@@H]9C[C@H]([C@]2(C1=C[C@H]1[C@@]2([C@@H]([C@]2(O1)CC[C@](CO2)(C)O)C)O)C)O)CC8=N7)C)C)O)C)O
• InChI: InChI=1S/C54H76N2O10/c1-27-51(15-13-45(3,59)25-63-51)65-43-21-35-31-11-9-29-17-37-39(23-47(29,5)33(31)19-41(57)49(35,7)53(27,43)61)55-38-18-30-10-12-32-34(48(30,6)24-40(38)56-37)20-42(58)50(8)36(32)22-44-54(50,62)28(2)52(66-44)16-14-46(4,60)26-64-52/h21-22,27-34,41-44,57-62H,9-20,23-26H2,1-8H3/t27-,28-,29+,30+,31-,32-,33+,34+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,53-,54-/m1/s1
• InChI Key: IANYVIYHCFUSSX-ZZSRLNKCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₇₆N₂O₁₀
• Molecular Weight: 913.20 g/mol
• Exact Mass: 912.54999663 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: 3.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	89.68%	96.39%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.10%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	87.95%	95.38%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.86%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.95%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.77%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.81%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.52%	85.14%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.27%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.16%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10350801
• LOTUS: LTS0085536
• wikiData: Q105036204