N-[15-[1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]benzamide

Details

• Internal ID: 0678e399-5765-4995-8efd-6b79139c685f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids
• IUPAC Name: N-[15-[1-(dimethylamino)ethyl]-14-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]benzamide
• InChI: InChI=1S/C33H48N2O2/c1-21(35(6)7)29-27(36)20-33(5)26-15-14-25-23(19-24(26)17-18-32(29,33)4)13-16-28(31(25,2)3)34-30(37)22-11-9-8-10-12-22/h8-12,17,19,21,25-29,36H,13-16,18,20H2,1-7H3,(H,34,37)
• InChI Key: BBFKBCLCNWMEAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₈N₂O₂
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.37157878 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	-	0.6442	64.42%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6687	66.87%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8674	86.74%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.8546	85.46%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9562	95.62%
P-glycoprotein inhibitior	+	0.7571	75.71%
P-glycoprotein substrate	+	0.6046	60.46%
CYP3A4 substrate	+	0.6816	68.16%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.6628	66.28%
CYP3A4 inhibition	+	0.5857	58.57%
CYP2C9 inhibition	-	0.5548	55.48%
CYP2C19 inhibition	-	0.5797	57.97%
CYP2D6 inhibition	-	0.7536	75.36%
CYP1A2 inhibition	-	0.6996	69.96%
CYP2C8 inhibition	+	0.4890	48.90%
CYP inhibitory promiscuity	-	0.5652	56.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5588	55.88%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9621	96.21%
Skin irritation	-	0.7346	73.46%
Skin corrosion	-	0.8952	89.52%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9052	90.52%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	-	0.5191	51.91%
skin sensitisation	-	0.8373	83.73%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	-	0.7291	72.91%
Acute Oral Toxicity (c)	III	0.5060	50.60%
Estrogen receptor binding	+	0.7969	79.69%
Androgen receptor binding	+	0.7732	77.32%
Thyroid receptor binding	+	0.6450	64.50%
Glucocorticoid receptor binding	+	0.8011	80.11%
Aromatase binding	+	0.7608	76.08%
PPAR gamma	+	0.7296	72.96%
Honey bee toxicity	-	0.8125	81.25%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9790	97.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.51%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.78%	98.95%
CHEMBL268	P43235	Cathepsin K	89.48%	96.85%
CHEMBL5028	O14672	ADAM10	88.19%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.21%	85.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.30%	99.23%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	84.09%	89.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.56%	91.19%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.94%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.20%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.16%	95.89%

Plants that contains it

• Buxus sempervirens

Cross-Links

• PubChem: 14825836
• LOTUS: LTS0166357
• wikiData: Q104922681