(1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol

Details

• Internal ID: 7a7763a7-66c6-4b2f-a5e6-622db17c05c1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids
• IUPAC Name: (1R,3S,6R,7S,8R,10S,11S,14R,15S,20S)-7-[(1S)-1-(dimethylamino)ethyl]-6,10,15-trimethyl-17-oxa-19-azahexacyclo[12.8.0.01,3.03,11.06,10.015,20]docosan-8-ol
• InChI: InChI=1S/C27H46N2O2/c1-17(29(5)6)22-18(30)13-25(4)20-8-7-19-23(2)15-31-16-28-21(23)9-10-26(19)14-27(20,26)12-11-24(22,25)3/h17-22,28,30H,7-16H2,1-6H3/t17-,18+,19-,20-,21-,22-,23-,24+,25-,26+,27-/m0/s1
• InChI Key: PYUKAYSOPGHAEP-OLGYUSHWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆N₂O₂
• Molecular Weight: 430.70 g/mol
• Exact Mass: 430.35592871 g/mol
• Topological Polar Surface Area (TPSA): 44.70 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9339	93.39%
Caco-2	-	0.5231	52.31%
Blood Brain Barrier	+	0.7379	73.79%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.8225	82.25%
OATP2B1 inhibitior	-	0.7162	71.62%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.4807	48.07%
P-glycoprotein inhibitior	-	0.7435	74.35%
P-glycoprotein substrate	-	0.6569	65.69%
CYP3A4 substrate	+	0.6477	64.77%
CYP2C9 substrate	-	0.8227	82.27%
CYP2D6 substrate	+	0.5327	53.27%
CYP3A4 inhibition	-	0.7133	71.33%
CYP2C9 inhibition	-	0.7597	75.97%
CYP2C19 inhibition	-	0.7700	77.00%
CYP2D6 inhibition	-	0.7972	79.72%
CYP1A2 inhibition	-	0.8995	89.95%
CYP2C8 inhibition	-	0.6555	65.55%
CYP inhibitory promiscuity	-	0.9789	97.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6035	60.35%
Eye corrosion	-	0.9794	97.94%
Eye irritation	-	0.9400	94.00%
Skin irritation	-	0.7594	75.94%
Skin corrosion	-	0.8760	87.60%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4188	41.88%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5808	58.08%
skin sensitisation	-	0.8263	82.63%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8744	87.44%
Acute Oral Toxicity (c)	III	0.5681	56.81%
Estrogen receptor binding	+	0.8430	84.30%
Androgen receptor binding	+	0.7424	74.24%
Thyroid receptor binding	+	0.6027	60.27%
Glucocorticoid receptor binding	+	0.7247	72.47%
Aromatase binding	+	0.8290	82.90%
PPAR gamma	+	0.5879	58.79%
Honey bee toxicity	-	0.8128	81.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8093	80.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.62%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	95.30%	94.75%
CHEMBL204	P00734	Thrombin	94.87%	96.01%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.74%	83.57%
CHEMBL221	P23219	Cyclooxygenase-1	92.60%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.04%	96.77%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	91.88%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.32%	94.45%
CHEMBL325	Q13547	Histone deacetylase 1	91.26%	95.92%
CHEMBL2581	P07339	Cathepsin D	91.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.02%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	90.30%	95.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.08%	96.38%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.70%	95.71%
CHEMBL237	P41145	Kappa opioid receptor	89.53%	98.10%
CHEMBL236	P41143	Delta opioid receptor	88.91%	99.35%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.32%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.32%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.30%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.25%	95.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.96%	92.88%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.57%	88.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.47%	85.30%
CHEMBL268	P43235	Cathepsin K	86.24%	96.85%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.09%	89.34%
CHEMBL3837	P07711	Cathepsin L	84.52%	96.61%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.32%	95.69%
CHEMBL226	P30542	Adenosine A1 receptor	83.95%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.94%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.53%	91.19%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.99%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.93%	93.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.54%	85.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.90%	89.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.68%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%

Plants that contains it

• Buxus microphylla

Cross-Links

• PubChem: 162879315
• LOTUS: LTS0196460
• wikiData: Q105216791