(1S)-1-[(1S,3R,8R,11R,12S,15S,16R)-12,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N,N-dimethylethanamine

Details

• Internal ID: e716bf88-dbcc-4a8f-b832-1b81d46df4f0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: (1S)-1-[(1S,3R,8R,11R,12S,15S,16R)-12,16-dimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N,N-dimethylethanamine
• SMILES (Canonical): CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCCC5)C)C)N(C)C
• SMILES (Isomeric): C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CCCC5)C)C)N(C)C
• InChI: InChI=1S/C24H41N/c1-17(25(4)5)19-11-13-22(3)20-10-9-18-8-6-7-12-23(18)16-24(20,23)15-14-21(19,22)2/h17-20H,6-16H2,1-5H3/t17-,18+,19+,20+,21+,22-,23+,24-/m0/s1
• InChI Key: HIDKSZBIOUMHCI-OHTDGSLOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₁N
• Molecular Weight: 343.60 g/mol
• Exact Mass: 343.323900312 g/mol
• Topological Polar Surface Area (TPSA): 3.20 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.13
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9780	97.80%
Caco-2	+	0.6765	67.65%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.6995	69.95%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7255	72.55%
P-glycoprotein inhibitior	-	0.8240	82.40%
P-glycoprotein substrate	-	0.7340	73.40%
CYP3A4 substrate	+	0.6143	61.43%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	+	0.5901	59.01%
CYP3A4 inhibition	-	0.6448	64.48%
CYP2C9 inhibition	-	0.8159	81.59%
CYP2C19 inhibition	-	0.7684	76.84%
CYP2D6 inhibition	-	0.8614	86.14%
CYP1A2 inhibition	-	0.8043	80.43%
CYP2C8 inhibition	-	0.8346	83.46%
CYP inhibitory promiscuity	-	0.7229	72.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8420	84.20%
Carcinogenicity (trinary)	Non-required	0.5905	59.05%
Eye corrosion	-	0.9565	95.65%
Eye irritation	-	0.8469	84.69%
Skin irritation	-	0.6039	60.39%
Skin corrosion	-	0.5160	51.60%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5051	50.51%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5680	56.80%
skin sensitisation	-	0.7022	70.22%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8571	85.71%
Acute Oral Toxicity (c)	III	0.5588	55.88%
Estrogen receptor binding	+	0.8951	89.51%
Androgen receptor binding	+	0.6730	67.30%
Thyroid receptor binding	+	0.6800	68.00%
Glucocorticoid receptor binding	+	0.6471	64.71%
Aromatase binding	+	0.7921	79.21%
PPAR gamma	-	0.6451	64.51%
Honey bee toxicity	-	0.7737	77.37%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9801	98.01%

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	93.34%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	93.14%	95.00%
CHEMBL237	P41145	Kappa opioid receptor	91.85%	98.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.80%	90.24%
CHEMBL4302	P08183	P-glycoprotein 1	91.75%	92.98%
CHEMBL204	P00734	Thrombin	91.61%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.35%	96.38%
CHEMBL3012	Q13946	Phosphodiesterase 7A	89.97%	99.29%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.74%	83.57%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.72%	97.47%
CHEMBL3837	P07711	Cathepsin L	89.17%	96.61%
CHEMBL233	P35372	Mu opioid receptor	88.49%	97.93%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.98%	99.18%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.60%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.43%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.26%	93.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.25%	91.03%
CHEMBL259	P32245	Melanocortin receptor 4	84.24%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.09%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.01%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.00%	95.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.80%	97.50%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.56%	95.34%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.39%	92.88%
CHEMBL268	P43235	Cathepsin K	81.94%	96.85%
CHEMBL238	Q01959	Dopamine transporter	81.83%	95.88%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.58%	94.78%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.53%	98.99%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.30%	85.30%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.30%	93.56%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.29%	99.17%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	81.08%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.96%	93.10%
CHEMBL1937	Q92769	Histone deacetylase 2	80.79%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.58%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.30%	95.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.07%	92.86%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 163187897
• LOTUS: LTS0046323
• wikiData: Q105028775