15-[1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-6-amine

Details

• Internal ID: 00501992-b6e6-449d-a42a-8bb53de68e83
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 15-[1-(dimethylamino)ethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-6-amine
• SMILES (Canonical): CC(C1CCC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)N(C)C
• SMILES (Isomeric): CC(C1CCC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)N(C)C
• InChI: InChI=1S/C28H48N2/c1-19(29(6)7)20-12-14-26(5)22-11-10-21-24(2,3)23(30(8)9)13-15-27(21)18-28(22,27)17-16-25(20,26)4/h10-11,19-23H,12-18H2,1-9H3
• InChI Key: RJBBOSXUQGUNDD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈N₂
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.381749540 g/mol
• Topological Polar Surface Area (TPSA): 6.50 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 6.08
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9754	97.54%
Caco-2	+	0.5444	54.44%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4124	41.24%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8802	88.02%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6042	60.42%
P-glycoprotein inhibitior	-	0.6208	62.08%
P-glycoprotein substrate	-	0.6026	60.26%
CYP3A4 substrate	+	0.6197	61.97%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	+	0.4846	48.46%
CYP3A4 inhibition	-	0.6518	65.18%
CYP2C9 inhibition	-	0.8257	82.57%
CYP2C19 inhibition	-	0.7832	78.32%
CYP2D6 inhibition	-	0.8788	87.88%
CYP1A2 inhibition	-	0.7939	79.39%
CYP2C8 inhibition	-	0.8226	82.26%
CYP inhibitory promiscuity	-	0.5501	55.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5586	55.86%
Eye corrosion	-	0.9483	94.83%
Eye irritation	-	0.9391	93.91%
Skin irritation	-	0.6309	63.09%
Skin corrosion	-	0.5458	54.58%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7666	76.66%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6219	62.19%
skin sensitisation	-	0.7252	72.52%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4502	45.02%
Acute Oral Toxicity (c)	III	0.5758	57.58%
Estrogen receptor binding	+	0.8791	87.91%
Androgen receptor binding	+	0.7224	72.24%
Thyroid receptor binding	+	0.6941	69.41%
Glucocorticoid receptor binding	+	0.6835	68.35%
Aromatase binding	+	0.7058	70.58%
PPAR gamma	+	0.5486	54.86%
Honey bee toxicity	-	0.7082	70.82%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9910	99.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	91.92%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.42%	97.25%
CHEMBL204	P00734	Thrombin	88.51%	96.01%
CHEMBL268	P43235	Cathepsin K	86.96%	96.85%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL1871	P10275	Androgen Receptor	85.27%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.21%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.24%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.16%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	83.72%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.28%	95.89%
CHEMBL3837	P07711	Cathepsin L	80.42%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.26%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.21%	100.00%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 85088616
• LOTUS: LTS0101885
• wikiData: Q104888833