N,7,7,12,16-pentamethyl-15-[1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine

Details

• Internal ID: d724a7bc-cbc7-4a9d-9a14-59236f6a982c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: N,7,7,12,16-pentamethyl-15-[1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
• SMILES (Canonical): CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)NC
• SMILES (Isomeric): CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)NC
• InChI: InChI=1S/C26H46N2/c1-17(27-6)18-10-12-24(5)20-9-8-19-22(2,3)21(28-7)11-13-25(19)16-26(20,25)15-14-23(18,24)4/h17-21,27-28H,8-16H2,1-7H3
• InChI Key: AXGWYABSYNCIMX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆N₂
• Molecular Weight: 386.70 g/mol
• Exact Mass: 386.366099476 g/mol
• Topological Polar Surface Area (TPSA): 24.10 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	-	0.5670	56.70%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.7055	70.55%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8836	88.36%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.6171	61.71%
P-glycoprotein inhibitior	-	0.7388	73.88%
P-glycoprotein substrate	-	0.6644	66.44%
CYP3A4 substrate	+	0.5903	59.03%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	+	0.5124	51.24%
CYP3A4 inhibition	-	0.7079	70.79%
CYP2C9 inhibition	-	0.8334	83.34%
CYP2C19 inhibition	-	0.8078	80.78%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.8879	88.79%
CYP2C8 inhibition	-	0.6700	67.00%
CYP inhibitory promiscuity	+	0.5418	54.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6329	63.29%
Eye corrosion	-	0.9528	95.28%
Eye irritation	-	0.9500	95.00%
Skin irritation	-	0.6868	68.68%
Skin corrosion	-	0.6333	63.33%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3676	36.76%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6839	68.39%
skin sensitisation	-	0.6882	68.82%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4505	45.05%
Acute Oral Toxicity (c)	III	0.6469	64.69%
Estrogen receptor binding	+	0.8758	87.58%
Androgen receptor binding	+	0.7086	70.86%
Thyroid receptor binding	+	0.7179	71.79%
Glucocorticoid receptor binding	+	0.7198	71.98%
Aromatase binding	+	0.8091	80.91%
PPAR gamma	+	0.5322	53.22%
Honey bee toxicity	-	0.6218	62.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9876	98.76%

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	93.01%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.70%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.89%	92.86%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.92%	96.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.35%	92.88%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.95%	91.03%
CHEMBL2996	Q05655	Protein kinase C delta	88.91%	97.79%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.89%	95.34%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.62%	95.69%
CHEMBL268	P43235	Cathepsin K	87.55%	96.85%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.25%	96.09%
CHEMBL222	P23975	Norepinephrine transporter	86.33%	96.06%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.01%	90.24%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.87%	99.18%
CHEMBL3055	P50613	Cyclin-dependent kinase 7	85.59%	81.88%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.47%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.46%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.80%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.45%	91.11%
CHEMBL3837	P07711	Cathepsin L	83.92%	96.61%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	83.46%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.35%	98.75%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.05%	98.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.43%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.20%	95.71%
CHEMBL4072	P07858	Cathepsin B	81.00%	93.67%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.79%	85.30%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.76%	83.57%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	80.71%	95.42%

Plants that contains it

• Buxus sempervirens
• Buxus wallichiana

Cross-Links

• PubChem: 12308832
• LOTUS: LTS0236494
• wikiData: Q104920542