[(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-yl] 4-hydroxy-3,5-dimethoxybenzoate

Details

• Internal ID: 84fffdba-8ae4-43da-897c-9d22f7cc78c3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• 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-yl] 4-hydroxy-3,5-dimethoxybenzoate
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC6C5(COCN6)C)C)C)OC(=O)C7=CC(=C(C(=C7)OC)O)OC)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H]6[C@]5(COCN6)C)C)C)OC(=O)C7=CC(=C(C(=C7)OC)O)OC)N(C)C
• InChI: InChI=1S/C36H54N2O6/c1-21(38(5)6)29-25(44-31(40)22-15-23(41-7)30(39)24(16-22)42-8)17-34(4)27-10-9-26-32(2)19-43-20-37-28(32)11-12-35(26)18-36(27,35)14-13-33(29,34)3/h15-16,21,25-29,37,39H,9-14,17-20H2,1-8H3/t21-,25+,26-,27-,28-,29-,32-,33+,34-,35+,36-/m0/s1
• InChI Key: UYPSXHPIOUWLTC-XHWDKJLTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄N₂O₆
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.39818745 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.86
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8893	88.93%
Caco-2	-	0.7668	76.68%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.7409	74.09%
OATP2B1 inhibitior	-	0.5729	57.29%
OATP1B1 inhibitior	+	0.7845	78.45%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8692	86.92%
P-glycoprotein inhibitior	+	0.7814	78.14%
P-glycoprotein substrate	+	0.6301	63.01%
CYP3A4 substrate	+	0.7125	71.25%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.3816	38.16%
CYP3A4 inhibition	+	0.6152	61.52%
CYP2C9 inhibition	-	0.7926	79.26%
CYP2C19 inhibition	-	0.7903	79.03%
CYP2D6 inhibition	-	0.7970	79.70%
CYP1A2 inhibition	-	0.9028	90.28%
CYP2C8 inhibition	+	0.7444	74.44%
CYP inhibitory promiscuity	-	0.9263	92.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6052	60.52%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9141	91.41%
Skin irritation	-	0.7770	77.70%
Skin corrosion	-	0.9343	93.43%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6777	67.77%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8534	85.34%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.9536	95.36%
Acute Oral Toxicity (c)	III	0.5263	52.63%
Estrogen receptor binding	+	0.7802	78.02%
Androgen receptor binding	+	0.7530	75.30%
Thyroid receptor binding	+	0.5426	54.26%
Glucocorticoid receptor binding	+	0.7819	78.19%
Aromatase binding	+	0.7918	79.18%
PPAR gamma	+	0.7252	72.52%
Honey bee toxicity	-	0.7746	77.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5433	54.33%
Fish aquatic toxicity	+	0.7755	77.55%

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	98.56%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.94%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.88%	83.57%
CHEMBL2581	P07339	Cathepsin D	95.36%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	94.00%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	92.98%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.75%	96.21%
CHEMBL204	P00734	Thrombin	91.38%	96.01%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.79%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	88.39%	85.11%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.14%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.53%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.39%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.87%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.84%	92.62%
CHEMBL4302	P08183	P-glycoprotein 1	86.80%	92.98%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.32%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.06%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.58%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.14%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.25%	89.34%
CHEMBL1255126	O15151	Protein Mdm4	84.11%	90.20%
CHEMBL2535	P11166	Glucose transporter	83.85%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.32%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.82%	89.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.77%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL1873	P00750	Tissue-type plasminogen activator	82.66%	93.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.38%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.75%	90.71%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.71%	94.97%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.30%	96.00%

Plants that contains it

• Buxus microphylla

Cross-Links

• PubChem: 25242813
• LOTUS: LTS0163788
• wikiData: Q105281804