12,16-Dimethyl-6-(methylamino)-15-[1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

Details

• Internal ID: d9f76080-162c-4623-bad9-bde04e8114f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 12,16-dimethyl-6-(methylamino)-15-[1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC
• SMILES (Isomeric): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC
• InChI: InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3
• InChI Key: BSNZFQANPMIOIU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂N₂O
• Molecular Weight: 386.60 g/mol
• Exact Mass: 386.329713967 g/mol
• Topological Polar Surface Area (TPSA): 44.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9766	97.66%
Caco-2	-	0.6042	60.42%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.6027	60.27%
OATP2B1 inhibitior	-	0.7222	72.22%
OATP1B1 inhibitior	+	0.8735	87.35%
OATP1B3 inhibitior	+	0.9096	90.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6327	63.27%
P-glycoprotein inhibitior	-	0.7700	77.00%
P-glycoprotein substrate	-	0.5896	58.96%
CYP3A4 substrate	+	0.6335	63.35%
CYP2C9 substrate	-	0.8030	80.30%
CYP2D6 substrate	+	0.4753	47.53%
CYP3A4 inhibition	-	0.8436	84.36%
CYP2C9 inhibition	-	0.6045	60.45%
CYP2C19 inhibition	-	0.6489	64.89%
CYP2D6 inhibition	-	0.8479	84.79%
CYP1A2 inhibition	-	0.7193	71.93%
CYP2C8 inhibition	-	0.6180	61.80%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5489	54.89%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9591	95.91%
Skin irritation	-	0.6597	65.97%
Skin corrosion	-	0.8753	87.53%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4751	47.51%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7760	77.60%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7295	72.95%
Acute Oral Toxicity (c)	III	0.5770	57.70%
Estrogen receptor binding	+	0.8536	85.36%
Androgen receptor binding	+	0.7224	72.24%
Thyroid receptor binding	+	0.6802	68.02%
Glucocorticoid receptor binding	+	0.8602	86.02%
Aromatase binding	+	0.7912	79.12%
PPAR gamma	-	0.5374	53.74%
Honey bee toxicity	-	0.7991	79.91%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9579	95.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	99.27%	83.57%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.03%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.76%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	93.46%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.04%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.44%	96.38%
CHEMBL268	P43235	Cathepsin K	90.05%	96.85%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.03%	92.88%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.96%	96.09%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	89.95%	95.42%
CHEMBL3837	P07711	Cathepsin L	88.85%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	88.60%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.20%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.74%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	86.55%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.48%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.59%	82.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.49%	92.86%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.24%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.58%	100.00%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	83.95%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.09%	93.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.58%	99.18%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	80.88%	95.39%
CHEMBL4072	P07858	Cathepsin B	80.83%	93.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.75%	95.83%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.37%	95.71%

Plants that contains it

• Buxus sempervirens
• Buxus wallichiana

Cross-Links

• PubChem: 4013433
• LOTUS: LTS0075881
• wikiData: Q104945333