[10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] hexanoate

Details

• Internal ID: eea5d4ba-9eda-4fbe-b19f-7763dcc2ebb1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] hexanoate
• InChI: InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-14-31-54(6)16-15-34(53(4,5)30(54)13-17-55(31,7)56(57,8)20-33(62)58(32,35)51(72)82-57)79-49-45(81-48-44(71)41(68)38(65)27(22-59)75-48)40(67)29(25-74-49)77-50-46(42(69)39(66)28(23-60)76-50)80-47-43(70)37(64)26(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3
• InChI Key: QFCPRKADRIVFOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₆O₂₄
• Molecular Weight: 1177.40 g/mol
• Exact Mass: 1176.62915392 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.65
• H-Bond Acceptor: 24
• H-Bond Donor: 13
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7694	76.94%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6743	67.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7810	78.10%
OATP1B3 inhibitior	+	0.9222	92.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9008	90.08%
P-glycoprotein inhibitior	+	0.7465	74.65%
P-glycoprotein substrate	+	0.6128	61.28%
CYP3A4 substrate	+	0.7501	75.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8334	83.34%
CYP2C9 inhibition	-	0.8182	81.82%
CYP2C19 inhibition	-	0.8312	83.12%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.9055	90.55%
CYP2C8 inhibition	+	0.7670	76.70%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6513	65.13%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8993	89.93%
Skin irritation	-	0.6627	66.27%
Skin corrosion	-	0.9435	94.35%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7976	79.76%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8459	84.59%
skin sensitisation	-	0.9199	91.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8845	88.45%
Acute Oral Toxicity (c)	I	0.4348	43.48%
Estrogen receptor binding	+	0.8053	80.53%
Androgen receptor binding	+	0.7525	75.25%
Thyroid receptor binding	+	0.5466	54.66%
Glucocorticoid receptor binding	+	0.7462	74.62%
Aromatase binding	+	0.6347	63.47%
PPAR gamma	+	0.7979	79.79%
Honey bee toxicity	-	0.6401	64.01%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6052	60.52%
Fish aquatic toxicity	+	0.9153	91.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.38%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	96.62%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	95.88%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.80%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.81%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	91.48%	97.79%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.40%	95.36%
CHEMBL299	P17252	Protein kinase C alpha	90.90%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.87%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.70%	96.43%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	90.37%	82.50%
CHEMBL4302	P08183	P-glycoprotein 1	90.25%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.70%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.43%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.70%	94.33%
CHEMBL259	P32245	Melanocortin receptor 4	88.31%	95.38%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.10%	92.88%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.80%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.72%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.85%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.58%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.39%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.39%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.27%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.13%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.61%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.56%	97.36%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.28%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL233	P35372	Mu opioid receptor	82.71%	97.93%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.47%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.84%	97.14%
CHEMBL5028	O14672	ADAM10	80.10%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.07%	97.50%

Plants that contains it

• Lysimachia capillipes

Cross-Links

• PubChem: 72988023
• LOTUS: LTS0269076
• wikiData: Q105219485