[6-Benzamido-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

Details

• Internal ID: 3dbcdc16-45c5-4091-98da-60f816b2ca25
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-benzamido-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)NC(=O)C6=CC=CC=C6)C)C)OC(=O)C7=CC=CC=C7)N(C)C
• SMILES (Isomeric): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)NC(=O)C6=CC=CC=C6)C)C)OC(=O)C7=CC=CC=C7)N(C)C
• InChI: InChI=1S/C40H54N2O4/c1-26(42(5)6)33-29(46-35(45)28-15-11-8-12-16-28)23-38(4)31-18-17-30-36(2,25-43)32(41-34(44)27-13-9-7-10-14-27)19-20-39(30)24-40(31,39)22-21-37(33,38)3/h7-16,26,29-33,43H,17-25H2,1-6H3,(H,41,44)
• InChI Key: BGXQOXKJFCPHSX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄N₂O₄
• Molecular Weight: 626.90 g/mol
• Exact Mass: 626.40835821 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 6.98
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8353	83.53%
Caco-2	-	0.8166	81.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5106	51.06%
OATP2B1 inhibitior	-	0.7142	71.42%
OATP1B1 inhibitior	+	0.8519	85.19%
OATP1B3 inhibitior	+	0.9188	91.88%
MATE1 inhibitior	-	0.8101	81.01%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9657	96.57%
P-glycoprotein inhibitior	+	0.7453	74.53%
P-glycoprotein substrate	+	0.6228	62.28%
CYP3A4 substrate	+	0.6953	69.53%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7250	72.50%
CYP3A4 inhibition	+	0.6172	61.72%
CYP2C9 inhibition	-	0.6537	65.37%
CYP2C19 inhibition	-	0.7408	74.08%
CYP2D6 inhibition	-	0.8405	84.05%
CYP1A2 inhibition	-	0.8507	85.07%
CYP2C8 inhibition	+	0.5577	55.77%
CYP inhibitory promiscuity	-	0.5810	58.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6914	69.14%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9283	92.83%
Skin irritation	-	0.7809	78.09%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8604	86.04%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5834	58.34%
skin sensitisation	-	0.8796	87.96%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6979	69.79%
Acute Oral Toxicity (c)	III	0.5981	59.81%
Estrogen receptor binding	+	0.8083	80.83%
Androgen receptor binding	+	0.7670	76.70%
Thyroid receptor binding	+	0.5896	58.96%
Glucocorticoid receptor binding	+	0.6995	69.95%
Aromatase binding	+	0.7477	74.77%
PPAR gamma	+	0.7602	76.02%
Honey bee toxicity	-	0.7815	78.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9822	98.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.79%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.13%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.41%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.08%	95.56%
CHEMBL5028	O14672	ADAM10	87.37%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.08%	94.23%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.01%	90.24%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.95%	89.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.96%	96.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.70%	83.57%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.60%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.39%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.16%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.00%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.38%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.93%	97.25%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.44%	95.83%
CHEMBL2535	P11166	Glucose transporter	80.81%	98.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.75%	94.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.39%	93.00%
CHEMBL1255126	O15151	Protein Mdm4	80.36%	90.20%

Plants that contains it

• Buxus microphylla

Cross-Links

• PubChem: 56677557
• LOTUS: LTS0124534
• wikiData: Q104935784