10-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde

Details

• Internal ID: 60c1b67b-2461-4e03-9033-4022526e5e18
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids
• IUPAC Name: 10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.019,27.021,25]hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde
• SMILES (Canonical): CC1(C2CC3=C(C=CC4=C3C5=C(N4)C6(C(C5)CCC7C6(CCC8C7(C(CC(O8)C(C)(C)O)O)C=O)C)C)C(=O)C2C(O1)(C)C)C
• SMILES (Isomeric): CC1(C2CC3=C(C=CC4=C3C5=C(N4)C6(C(C5)CCC7C6(CCC8C7(C(CC(O8)C(C)(C)O)O)C=O)C)C)C(=O)C2C(O1)(C)C)C
• InChI: InChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3
• InChI Key: PEJCOIYIVMELDV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₁NO₆
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.37163835 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 5.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.74%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.90%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.25%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.13%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.72%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.57%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.46%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.07%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.26%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.75%	93.40%
CHEMBL1902	P62942	FK506-binding protein 1A	89.60%	97.05%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.08%	85.11%
CHEMBL1937	Q92769	Histone deacetylase 2	88.75%	94.75%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.60%	80.96%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.20%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.17%	85.94%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.15%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.61%	89.34%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.54%	96.39%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.35%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.82%	96.77%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.59%	95.53%
CHEMBL3920	Q04759	Protein kinase C theta	80.26%	97.69%

Plants that contains it

• Lolium perenne

Cross-Links

• PubChem: 73063958
• LOTUS: LTS0237494
• wikiData: Q104194494