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

Details

• Internal ID: fb3d4fba-0929-495c-b5fd-1aa4e74c5d95
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 7,7,12,16-tetramethyl-6-(methylamino)-15-[1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
• SMILES (Canonical): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC
• SMILES (Isomeric): CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC
• InChI: InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3
• InChI Key: GMNAPBAUIVITMI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆N₂O
• Molecular Weight: 402.70 g/mol
• Exact Mass: 402.361014095 g/mol
• Topological Polar Surface Area (TPSA): 44.30 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.59
• 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	+	0.9745	97.45%
Caco-2	-	0.6208	62.08%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5224	52.24%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.9327	93.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5662	56.62%
P-glycoprotein inhibitior	-	0.7766	77.66%
P-glycoprotein substrate	-	0.6226	62.26%
CYP3A4 substrate	+	0.6169	61.69%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.5199	51.99%
CYP3A4 inhibition	-	0.8780	87.80%
CYP2C9 inhibition	-	0.6207	62.07%
CYP2C19 inhibition	-	0.7086	70.86%
CYP2D6 inhibition	-	0.8645	86.45%
CYP1A2 inhibition	-	0.7666	76.66%
CYP2C8 inhibition	-	0.7143	71.43%
CYP inhibitory promiscuity	-	0.6279	62.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.9590	95.90%
Skin irritation	-	0.6531	65.31%
Skin corrosion	-	0.8179	81.79%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4739	47.39%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.7558	75.58%
skin sensitisation	-	0.7860	78.60%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6932	69.32%
Acute Oral Toxicity (c)	III	0.6308	63.08%
Estrogen receptor binding	+	0.8678	86.78%
Androgen receptor binding	+	0.7372	73.72%
Thyroid receptor binding	+	0.7188	71.88%
Glucocorticoid receptor binding	+	0.7375	73.75%
Aromatase binding	+	0.8170	81.70%
PPAR gamma	+	0.5419	54.19%
Honey bee toxicity	-	0.7331	73.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8352	83.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.97%	95.58%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.65%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.70%	96.09%
CHEMBL268	P43235	Cathepsin K	92.25%	96.85%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.49%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.34%	92.86%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.27%	92.88%
CHEMBL299	P17252	Protein kinase C alpha	89.10%	98.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.93%	96.38%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.81%	95.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.28%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.93%	90.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.89%	91.03%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	87.73%	95.42%
CHEMBL3837	P07711	Cathepsin L	86.51%	96.61%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.63%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.52%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.33%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.12%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.87%	94.78%
CHEMBL237	P41145	Kappa opioid receptor	83.67%	98.10%
CHEMBL222	P23975	Norepinephrine transporter	82.44%	96.06%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.99%	96.61%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	81.68%	81.88%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.63%	96.77%
CHEMBL2996	Q05655	Protein kinase C delta	81.45%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.41%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.33%	98.95%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	80.75%	97.25%

Plants that contains it

• Buxus sempervirens
• Buxus wallichiana

Cross-Links

• PubChem: 4437077
• LOTUS: LTS0073042
• wikiData: Q105012035