[6-(10,13-dimethyl-3-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylhept-4-enyl] triacontanoate

Details

• Internal ID: c6b38aab-dc8b-4837-a324-7ad5d06e6052
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [6-(10,13-dimethyl-3-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-propan-2-ylhept-4-enyl] triacontanoate
• InChI: InChI=1S/C62H110O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-60(64)65-48-45-52(50(3)4)38-37-51(5)56-41-42-57-55-40-39-53-49-54(66-59(63)9-2)43-46-61(53,6)58(55)44-47-62(56,57)7/h37-39,50-52,54-58H,8-36,40-49H2,1-7H3
• InChI Key: QPXPPJZCKAUGGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₁₀O₄
• Molecular Weight: 919.50 g/mol
• Exact Mass: 918.84041199 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 23.70
• Atomic LogP (AlogP): 19.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 37

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	-	0.8347	83.47%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8540	85.40%
OATP2B1 inhibitior	-	0.5693	56.93%
OATP1B1 inhibitior	+	0.8710	87.10%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9789	97.89%
P-glycoprotein inhibitior	+	0.7577	75.77%
P-glycoprotein substrate	+	0.6977	69.77%
CYP3A4 substrate	+	0.7588	75.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8110	81.10%
CYP2C9 inhibition	-	0.7884	78.84%
CYP2C19 inhibition	-	0.7859	78.59%
CYP2D6 inhibition	-	0.9027	90.27%
CYP1A2 inhibition	-	0.9383	93.83%
CYP2C8 inhibition	+	0.7318	73.18%
CYP inhibitory promiscuity	-	0.5936	59.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5815	58.15%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9016	90.16%
Skin irritation	-	0.5270	52.70%
Skin corrosion	-	0.9746	97.46%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7619	76.19%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.6090	60.90%
skin sensitisation	-	0.7961	79.61%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8177	81.77%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	+	0.8024	80.24%
Androgen receptor binding	+	0.7302	73.02%
Thyroid receptor binding	-	0.5849	58.49%
Glucocorticoid receptor binding	+	0.6506	65.06%
Aromatase binding	+	0.5238	52.38%
PPAR gamma	+	0.6456	64.56%
Honey bee toxicity	-	0.7775	77.75%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7389	73.89%
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	99.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.55%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.91%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	97.60%	98.03%
CHEMBL2581	P07339	Cathepsin D	97.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.23%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.82%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.03%	93.56%
CHEMBL236	P41143	Delta opioid receptor	93.92%	99.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.89%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	93.27%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.20%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	92.69%	97.79%
CHEMBL202	P00374	Dihydrofolate reductase	92.07%	89.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.55%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.64%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.62%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.95%	82.69%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.67%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.74%	96.47%
CHEMBL221	P23219	Cyclooxygenase-1	87.01%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.81%	97.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.61%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.83%	91.81%
CHEMBL240	Q12809	HERG	83.75%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	83.32%	93.31%
CHEMBL5028	O14672	ADAM10	83.03%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.62%	98.59%
CHEMBL340	P08684	Cytochrome P450 3A4	82.46%	91.19%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.34%	89.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.23%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.99%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	80.14%	95.93%

Plants that contains it

• Triumfetta cordifolia

Cross-Links

• PubChem: 162846065
• LOTUS: LTS0051749
• wikiData: Q105225650