15-(1-aminoethyl)-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine

Details

• Internal ID: b557bf51-718e-4e0a-a77e-29324fd5ea2c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids
• IUPAC Name: 15-(1-aminoethyl)-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
• InChI: InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3
• InChI Key: UVGUDMTZIJXYDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄N₂
• Molecular Weight: 384.60 g/mol
• Exact Mass: 384.350449412 g/mol
• Topological Polar Surface Area (TPSA): 29.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.6916	69.16%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7120	71.20%
OATP2B1 inhibitior	-	0.8639	86.39%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6998	69.98%
P-glycoprotein inhibitior	-	0.5987	59.87%
P-glycoprotein substrate	+	0.5206	52.06%
CYP3A4 substrate	+	0.6149	61.49%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	+	0.4783	47.83%
CYP3A4 inhibition	-	0.5870	58.70%
CYP2C9 inhibition	-	0.7446	74.46%
CYP2C19 inhibition	-	0.8035	80.35%
CYP2D6 inhibition	-	0.8455	84.55%
CYP1A2 inhibition	-	0.7667	76.67%
CYP2C8 inhibition	-	0.7335	73.35%
CYP inhibitory promiscuity	-	0.5819	58.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5848	58.48%
Eye corrosion	-	0.9715	97.15%
Eye irritation	-	0.9846	98.46%
Skin irritation	-	0.6932	69.32%
Skin corrosion	-	0.7212	72.12%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7868	78.68%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7407	74.07%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8334	83.34%
Acute Oral Toxicity (c)	III	0.5899	58.99%
Estrogen receptor binding	+	0.8456	84.56%
Androgen receptor binding	+	0.7146	71.46%
Thyroid receptor binding	+	0.7543	75.43%
Glucocorticoid receptor binding	+	0.7940	79.40%
Aromatase binding	+	0.5868	58.68%
PPAR gamma	+	0.5229	52.29%
Honey bee toxicity	-	0.7923	79.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	98.04%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.20%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.35%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.85%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.21%	97.25%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.91%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	82.73%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	82.50%	90.17%
CHEMBL1871	P10275	Androgen Receptor	82.13%	96.43%
CHEMBL261	P00915	Carbonic anhydrase I	81.36%	96.76%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 4486401
• LOTUS: LTS0000677
• wikiData: Q105279829