Buxamine F

Details

• Internal ID: c931ce49-2e81-4393-a6b1-a1efca66953b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids
• IUPAC Name: (6S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
• InChI: InChI=1S/C26H44N2/c1-17(28(6)7)20-13-15-26(5)22-10-9-21-18(8-11-23(27)24(21,2)3)16-19(22)12-14-25(20,26)4/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1
• InChI Key: JLRWQHLWCXUJEL-XSWJKVCQSA-N
• Popularity: 3 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

• CHEMBL491333
• SCHEMBL1967539

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6631	66.31%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.8006	80.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7645	76.45%
P-glycoprotein inhibitior	-	0.5966	59.66%
P-glycoprotein substrate	+	0.5133	51.33%
CYP3A4 substrate	+	0.6065	60.65%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	+	0.4783	47.83%
CYP3A4 inhibition	-	0.6626	66.26%
CYP2C9 inhibition	-	0.7524	75.24%
CYP2C19 inhibition	-	0.8034	80.34%
CYP2D6 inhibition	-	0.8444	84.44%
CYP1A2 inhibition	-	0.7785	77.85%
CYP2C8 inhibition	-	0.7441	74.41%
CYP inhibitory promiscuity	-	0.6205	62.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5925	59.25%
Eye corrosion	-	0.9703	97.03%
Eye irritation	-	0.9775	97.75%
Skin irritation	-	0.6866	68.66%
Skin corrosion	-	0.7102	71.02%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8441	84.41%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.7465	74.65%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8152	81.52%
Acute Oral Toxicity (c)	III	0.5940	59.40%
Estrogen receptor binding	+	0.8673	86.73%
Androgen receptor binding	+	0.7309	73.09%
Thyroid receptor binding	+	0.7339	73.39%
Glucocorticoid receptor binding	+	0.8288	82.88%
Aromatase binding	+	0.6074	60.74%
PPAR gamma	+	0.5921	59.21%
Honey bee toxicity	-	0.7407	74.07%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9933	99.33%

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	97.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.70%	97.09%
CHEMBL261	P00915	Carbonic anhydrase I	93.20%	96.76%
CHEMBL221	P23219	Cyclooxygenase-1	90.97%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	89.49%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.45%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.24%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.96%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.31%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	81.48%	95.93%
CHEMBL1871	P10275	Androgen Receptor	80.34%	96.43%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.33%	90.24%
CHEMBL1937	Q92769	Histone deacetylase 2	80.13%	94.75%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 10620075
• NPASS: NPC280121
• LOTUS: LTS0021724
• wikiData: Q104888331