Cyclolaudenyl palmitate

Details

• Internal ID: 766916e0-162d-4655-8d9e-05542d0066ed
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1CCC23CC24CCC5(C(CCC5(C4CCC3C1(C)C)C)C(C)CCC(C)C(=C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]23C[C@]24CC[C@@]5([C@H](CC[C@]5([C@@H]4CC[C@H]3C1(C)C)C)[C@H](C)CC[C@H](C)C(=C)C)C
• InChI: InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3/t36-,37+,38+,39-,40-,41-,44+,45-,46+,47-/m0/s1
• InChI Key: JRXHHEVIGCDJBO-RIPPWFKASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₂O₂
• Molecular Weight: 679.20 g/mol
• Exact Mass: 678.63148185 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 18.30
• Atomic LogP (AlogP): 14.45
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

• DTXSID601313890
• 104109-19-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.8115	81.15%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5251	52.51%
OATP2B1 inhibitior	-	0.5646	56.46%
OATP1B1 inhibitior	+	0.8144	81.44%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9378	93.78%
P-glycoprotein inhibitior	+	0.7320	73.20%
P-glycoprotein substrate	+	0.5715	57.15%
CYP3A4 substrate	+	0.6966	69.66%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.7619	76.19%
CYP2C9 inhibition	-	0.7709	77.09%
CYP2C19 inhibition	+	0.6577	65.77%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.7947	79.47%
CYP2C8 inhibition	+	0.5903	59.03%
CYP inhibitory promiscuity	-	0.5453	54.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5522	55.22%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8769	87.69%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3897	38.97%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7084	70.84%
skin sensitisation	+	0.5546	55.46%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6537	65.37%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.7116	71.16%
Androgen receptor binding	+	0.7756	77.56%
Thyroid receptor binding	-	0.5466	54.66%
Glucocorticoid receptor binding	+	0.6195	61.95%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.6273	62.73%
Honey bee toxicity	-	0.7849	78.49%
Biodegradation	-	0.7500	75.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.88%	97.25%
CHEMBL240	Q12809	HERG	98.35%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.78%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	96.59%	97.79%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.57%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	95.68%	98.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.12%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.07%	95.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.13%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.00%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.97%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.70%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.23%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	90.98%	91.19%
CHEMBL233	P35372	Mu opioid receptor	90.89%	97.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.52%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	90.22%	83.82%
CHEMBL5255	O00206	Toll-like receptor 4	89.88%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	89.83%	82.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.99%	96.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.87%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.68%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.86%	97.09%
CHEMBL236	P41143	Delta opioid receptor	86.35%	99.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.04%	96.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.40%	95.71%
CHEMBL3045	P05771	Protein kinase C beta	84.25%	97.63%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.24%	92.62%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.10%	96.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.05%	95.50%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.46%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.82%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.35%	98.75%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.13%	91.81%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.79%	96.00%
CHEMBL2885	P07451	Carbonic anhydrase III	80.61%	87.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.46%	91.24%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.34%	97.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.08%	100.00%
CHEMBL268	P43235	Cathepsin K	80.04%	96.85%

Plants that contains it

• Goniophlebium mengtzeense

Cross-Links

• PubChem: 162916872
• LOTUS: LTS0180928
• wikiData: Q105134152