[15-(5,6-Dimethylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate

Details

• Internal ID: 45542ffe-d547-43b5-8c24-0fec1aef79a4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [15-(5,6-dimethylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC(C)C(=C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC(C)C(=C)C)C
• InChI: InChI=1S/C46H80O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-42(47)48-40-28-30-45-33-46(45)32-31-43(7)38(36(5)24-23-35(4)34(2)3)27-29-44(43,8)41(46)26-25-39(45)37(40)6/h35-41H,2,9-33H2,1,3-8H3
• InChI Key: UASYLJPNFGGUKZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₀O₂
• Molecular Weight: 665.10 g/mol
• Exact Mass: 664.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.90
• Atomic LogP (AlogP): 14.06
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8040	80.40%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4403	44.03%
OATP2B1 inhibitior	-	0.5633	56.33%
OATP1B1 inhibitior	+	0.8307	83.07%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9639	96.39%
P-glycoprotein inhibitior	+	0.7237	72.37%
P-glycoprotein substrate	+	0.6287	62.87%
CYP3A4 substrate	+	0.7043	70.43%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.6982	69.82%
CYP2C9 inhibition	-	0.8006	80.06%
CYP2C19 inhibition	+	0.6424	64.24%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.7552	75.52%
CYP2C8 inhibition	+	0.6055	60.55%
CYP inhibitory promiscuity	-	0.5729	57.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5370	53.70%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8736	87.36%
Skin irritation	-	0.5664	56.64%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.8454	84.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3853	38.53%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6285	62.85%
skin sensitisation	+	0.4886	48.86%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.5980	59.80%
Acute Oral Toxicity (c)	III	0.7800	78.00%
Estrogen receptor binding	+	0.7196	71.96%
Androgen receptor binding	+	0.7798	77.98%
Thyroid receptor binding	-	0.5744	57.44%
Glucocorticoid receptor binding	+	0.5724	57.24%
Aromatase binding	+	0.6184	61.84%
PPAR gamma	+	0.6094	60.94%
Honey bee toxicity	-	0.7842	78.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7287	72.87%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.92%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.89%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.91%	97.25%
CHEMBL233	P35372	Mu opioid receptor	96.50%	97.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.40%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	95.98%	98.03%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	95.30%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.86%	99.17%
CHEMBL240	Q12809	HERG	94.75%	89.76%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.90%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.40%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.33%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.16%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.93%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.90%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.77%	91.19%
CHEMBL236	P41143	Delta opioid receptor	90.73%	99.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.68%	93.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	90.18%	96.00%
CHEMBL3045	P05771	Protein kinase C beta	90.09%	97.63%
CHEMBL221	P23219	Cyclooxygenase-1	89.61%	90.17%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.88%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.36%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.23%	92.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	87.47%	99.00%
CHEMBL3837	P07711	Cathepsin L	86.99%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.57%	96.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.55%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.54%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.64%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	84.58%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.77%	96.47%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.36%	89.05%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.36%	96.25%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.40%	96.09%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.17%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.70%	95.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.06%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.96%	86.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.91%	95.36%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.75%	82.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.38%	98.75%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 163028281
• LOTUS: LTS0028486
• wikiData: Q105269045