15-(1-Aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol

Details

• Internal ID: 18c4f10f-1304-4650-a516-363f2756c20b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids
• IUPAC Name: 15-(1-aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol
• InChI: InChI=1S/C26H44N2O/c1-16(27)23-21(29)15-26(5)20-10-9-19-17(14-18(20)12-13-25(23,26)4)8-11-22(28(6)7)24(19,2)3/h12,14,16,19-23,29H,8-11,13,15,27H2,1-7H3
• InChI Key: AJPLABZESIJHMG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄N₂O
• Molecular Weight: 400.60 g/mol
• Exact Mass: 400.345364031 g/mol
• Topological Polar Surface Area (TPSA): 49.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 3
• 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	+	0.9709	97.09%
Caco-2	+	0.6585	65.85%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.7135	71.35%
OATP2B1 inhibitior	-	0.8645	86.45%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6634	66.34%
P-glycoprotein inhibitior	-	0.6471	64.71%
P-glycoprotein substrate	+	0.5793	57.93%
CYP3A4 substrate	+	0.6396	63.96%
CYP2C9 substrate	-	0.6382	63.82%
CYP2D6 substrate	+	0.4565	45.65%
CYP3A4 inhibition	-	0.7688	76.88%
CYP2C9 inhibition	-	0.6627	66.27%
CYP2C19 inhibition	-	0.7292	72.92%
CYP2D6 inhibition	-	0.7761	77.61%
CYP1A2 inhibition	-	0.7209	72.09%
CYP2C8 inhibition	-	0.7545	75.45%
CYP inhibitory promiscuity	-	0.6491	64.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5279	52.79%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9804	98.04%
Skin irritation	-	0.6922	69.22%
Skin corrosion	-	0.8464	84.64%
Ames mutagenesis	-	0.6882	68.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.7668	76.68%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7914	79.14%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8803	88.03%
Acute Oral Toxicity (c)	III	0.5536	55.36%
Estrogen receptor binding	+	0.8178	81.78%
Androgen receptor binding	+	0.7016	70.16%
Thyroid receptor binding	+	0.7635	76.35%
Glucocorticoid receptor binding	+	0.8085	80.85%
Aromatase binding	+	0.6093	60.93%
PPAR gamma	-	0.4949	49.49%
Honey bee toxicity	-	0.8201	82.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9022	90.22%

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	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.64%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.45%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.94%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.94%	100.00%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.91%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	87.59%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.76%	95.56%
CHEMBL1871	P10275	Androgen Receptor	83.99%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.67%	97.25%
CHEMBL205	P00918	Carbonic anhydrase II	83.22%	98.44%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 12302192
• LOTUS: LTS0040776
• wikiData: Q104913322