10-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,11,22,22,24,24-heptamethyl-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-tetraen-26-one

Details

• Internal ID: 2f78adba-1016-4f70-ba42-e5a8ab31097c
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,11,22,22,24,24-heptamethyl-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-tetraen-26-one
• SMILES (Canonical): CC1(C2CC3=C(C=CC4=C3C5=C(N4)C6(C(C5)CCC7C6(CCC8C7(C(CC(O8)C(C)(C)O)O)C)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)C)C)C(=O)C2C(O1)(C)C)C
• InChI: InChI=1S/C38H53NO5/c1-33(2,42)28-18-26(40)37(8)25-13-10-19-16-22-29-21-17-23-30(35(5,6)44-34(23,3)4)31(41)20(21)11-12-24(29)39-32(22)38(19,9)36(25,7)15-14-27(37)43-28/h11-12,19,23,25-28,30,39-40,42H,10,13-18H2,1-9H3
• InChI Key: LUBQWHCYCGWUJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₃NO₅
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.39237379 g/mol
• Topological Polar Surface Area (TPSA): 91.80 Ų
• XlogP: 6.20

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	98.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.65%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	94.53%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.02%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.64%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.03%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.32%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.21%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.37%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.10%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.02%	94.00%
CHEMBL1902	P62942	FK506-binding protein 1A	86.03%	97.05%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.92%	80.96%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.68%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.96%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	83.52%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.78%	85.94%
CHEMBL1937	Q92769	Histone deacetylase 2	82.61%	94.75%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.59%	90.93%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.12%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.84%	92.94%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.21%	95.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.59%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.47%	96.39%

Plants that contains it

• Lolium perenne

Cross-Links

• PubChem: 73039549
• LOTUS: LTS0200943
• wikiData: Q104171317