[7-(4,8-dimethyl-7-methylidenenonan-3-yl)-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate

Details

• Internal ID: 334718d9-adc4-44b9-b092-79356e20b46d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [7-(4,8-dimethyl-7-methylidenenonan-3-yl)-1,1,4a,7,8-pentamethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-yl] hexacosanoate
• InChI: InChI=1S/C57H104O2/c1-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-54(58)59-53-42-44-57(11)51-41-43-56(10,48(7)49(51)39-40-52(57)55(53,8)9)50(13-2)47(6)38-37-46(5)45(3)4/h45,47-48,50,52-53H,5,12-44H2,1-4,6-11H3
• InChI Key: BWXOUKLIBLXDAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₁₀₄O₂
• Molecular Weight: 821.40 g/mol
• Exact Mass: 820.80363256 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 23.00
• Atomic LogP (AlogP): 18.90
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 32

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	-	0.8253	82.53%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5592	55.92%
OATP2B1 inhibitior	-	0.5630	56.30%
OATP1B1 inhibitior	+	0.8087	80.87%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9808	98.08%
P-glycoprotein inhibitior	+	0.7505	75.05%
P-glycoprotein substrate	+	0.5522	55.22%
CYP3A4 substrate	+	0.6959	69.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.6917	69.17%
CYP2C9 inhibition	-	0.8196	81.96%
CYP2C19 inhibition	+	0.7330	73.30%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	-	0.8540	85.40%
CYP2C8 inhibition	+	0.6288	62.88%
CYP inhibitory promiscuity	-	0.6249	62.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.5254	52.54%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.8829	88.29%
Skin irritation	-	0.6096	60.96%
Skin corrosion	-	0.9831	98.31%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6736	67.36%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6226	62.26%
skin sensitisation	+	0.6006	60.06%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7299	72.99%
Acute Oral Toxicity (c)	III	0.8966	89.66%
Estrogen receptor binding	+	0.7663	76.63%
Androgen receptor binding	+	0.7048	70.48%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6723	67.23%
Aromatase binding	+	0.5964	59.64%
PPAR gamma	+	0.6100	61.00%
Honey bee toxicity	-	0.8469	84.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7368	73.68%
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	98.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.28%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.77%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.35%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.13%	96.47%
CHEMBL2996	Q05655	Protein kinase C delta	93.02%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.44%	92.86%
CHEMBL221	P23219	Cyclooxygenase-1	92.15%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.84%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.29%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.80%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.41%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	90.35%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	89.62%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.16%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.07%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.55%	98.75%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.55%	82.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.43%	97.29%
CHEMBL340	P08684	Cytochrome P450 3A4	85.95%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.80%	94.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.73%	89.05%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.19%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.51%	92.62%
CHEMBL1871	P10275	Androgen Receptor	82.37%	96.43%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.99%	91.81%
CHEMBL325	Q13547	Histone deacetylase 1	81.96%	95.92%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.81%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.75%	95.89%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.63%	85.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.76%	87.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.65%	95.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.44%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.40%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.26%	97.50%

Plants that contains it

• Euphorbia esula

Cross-Links

• PubChem: 162959325
• LOTUS: LTS0141203
• wikiData: Q104947752