[15-(5-Ethyl-6-methylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12,15-trienoate

Details

• Internal ID: e7a4a8fb-0dbf-49c6-8026-467cb7eab54b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [15-(5-ethyl-6-methylhept-6-en-2-yl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] octadeca-9,12,15-trienoate
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC(CC)C(=C)C)C
• SMILES (Isomeric): CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1C)C)C(C)CCC(CC)C(=C)C)C
• InChI: InChI=1S/C49H80O2/c1-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(50)51-43-31-33-48-36-49(48)35-34-46(7)41(38(5)26-27-40(10-2)37(3)4)30-32-47(46,8)44(49)29-28-42(48)39(43)6/h11-12,14-15,17-18,38-44H,3,9-10,13,16,19-36H2,1-2,4-8H3
• InChI Key: NEMKCCCNNCWKOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₂
• Molecular Weight: 701.20 g/mol
• Exact Mass: 700.61583179 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 17.20
• Atomic LogP (AlogP): 14.56
• 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	-	0.8330	83.30%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4403	44.03%
OATP2B1 inhibitior	-	0.5656	56.56%
OATP1B1 inhibitior	+	0.7682	76.82%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9783	97.83%
P-glycoprotein inhibitior	+	0.7404	74.04%
P-glycoprotein substrate	+	0.6768	67.68%
CYP3A4 substrate	+	0.7244	72.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
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	+	0.6527	65.27%
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	-	0.9020	90.20%
Skin irritation	-	0.5664	56.64%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.6760	67.60%
Human Ether-a-go-go-Related Gene inhibition	+	0.7098	70.98%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5589	55.89%
skin sensitisation	+	0.4886	48.86%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8730	87.30%
Acute Oral Toxicity (c)	III	0.7800	78.00%
Estrogen receptor binding	+	0.7476	74.76%
Androgen receptor binding	+	0.7690	76.90%
Thyroid receptor binding	-	0.5596	55.96%
Glucocorticoid receptor binding	+	0.6865	68.65%
Aromatase binding	+	0.6128	61.28%
PPAR gamma	+	0.6464	64.64%
Honey bee toxicity	-	0.6921	69.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6724	67.24%
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	98.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.63%	99.17%
CHEMBL233	P35372	Mu opioid receptor	96.53%	97.93%
CHEMBL221	P23219	Cyclooxygenase-1	95.53%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	94.77%	90.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.09%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.70%	95.17%
CHEMBL2996	Q05655	Protein kinase C delta	90.39%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.74%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.74%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.68%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	87.87%	95.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.48%	96.38%
CHEMBL1937	Q92769	Histone deacetylase 2	87.45%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.11%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.68%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.22%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.07%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	84.88%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.38%	96.47%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	83.65%	99.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.68%	100.00%
CHEMBL236	P41143	Delta opioid receptor	81.59%	99.35%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.32%	96.25%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.24%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.58%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.20%	92.94%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 163030878
• LOTUS: LTS0017027
• wikiData: Q105178054