6-(Dimethylamino)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

Details

• Internal ID: 7bc4396c-04f2-4485-905c-0d558c7e4eb6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6-(dimethylamino)-15-[1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C)C)C)O)N(C)C
• SMILES (Isomeric): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)CO)N(C)C)C)C)O)N(C)C
• InChI: InChI=1S/C28H50N2O2/c1-18(29(5)6)23-19(32)15-26(4)21-10-9-20-24(2,17-31)22(30(7)8)11-12-27(20)16-28(21,27)14-13-25(23,26)3/h18-23,31-32H,9-17H2,1-8H3
• InChI Key: MQGVVZAELVVNOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₀N₂O₂
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.38722884 g/mol
• Topological Polar Surface Area (TPSA): 46.90 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 4
• 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	+	0.9562	95.62%
Caco-2	-	0.5649	56.49%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5088	50.88%
OATP2B1 inhibitior	-	0.7217	72.17%
OATP1B1 inhibitior	+	0.8788	87.88%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5052	50.52%
P-glycoprotein inhibitior	-	0.7227	72.27%
P-glycoprotein substrate	-	0.6302	63.02%
CYP3A4 substrate	+	0.6346	63.46%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	+	0.5119	51.19%
CYP3A4 inhibition	-	0.6956	69.56%
CYP2C9 inhibition	-	0.7600	76.00%
CYP2C19 inhibition	-	0.8343	83.43%
CYP2D6 inhibition	-	0.7827	78.27%
CYP1A2 inhibition	-	0.7968	79.68%
CYP2C8 inhibition	-	0.8182	81.82%
CYP inhibitory promiscuity	-	0.8307	83.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9047	90.47%
Skin irritation	-	0.7316	73.16%
Skin corrosion	-	0.8631	86.31%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5149	51.49%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.6138	61.38%
skin sensitisation	-	0.8033	80.33%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.6485	64.85%
Acute Oral Toxicity (c)	III	0.6273	62.73%
Estrogen receptor binding	+	0.8494	84.94%
Androgen receptor binding	+	0.7525	75.25%
Thyroid receptor binding	+	0.6049	60.49%
Glucocorticoid receptor binding	+	0.6709	67.09%
Aromatase binding	+	0.7151	71.51%
PPAR gamma	+	0.5266	52.66%
Honey bee toxicity	-	0.8308	83.08%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.6424	64.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.15%	97.25%
CHEMBL204	P00734	Thrombin	96.92%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	96.14%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.81%	83.57%
CHEMBL237	P41145	Kappa opioid receptor	92.08%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.92%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.25%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	89.91%	95.00%
CHEMBL3837	P07711	Cathepsin L	89.80%	96.61%
CHEMBL233	P35372	Mu opioid receptor	89.72%	97.93%
CHEMBL236	P41143	Delta opioid receptor	87.80%	99.35%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.57%	97.47%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.51%	90.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.07%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.62%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.24%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.66%	95.89%
CHEMBL268	P43235	Cathepsin K	83.96%	96.85%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.82%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	82.84%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.68%	92.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.54%	91.03%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.30%	95.58%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.39%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.37%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.05%	96.61%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.91%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.69%	95.83%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.48%	92.88%
CHEMBL206	P03372	Estrogen receptor alpha	80.36%	97.64%
CHEMBL299	P17252	Protein kinase C alpha	80.08%	98.03%

Plants that contains it

• Buxus microphylla
• Buxus sempervirens

Cross-Links

• PubChem: 73834249
• LOTUS: LTS0016321
• wikiData: Q105170013