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

Details

• Internal ID: 3aa13df9-8d40-4f1b-afce-bc70bce7b5f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [10-[5-[3-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate
• InChI: InChI=1S/C60H98O29/c1-24(65)81-35-16-54(2,3)14-32-59(35)23-80-60(32)13-9-31-55(4)11-10-34(56(5,22-64)30(55)8-12-57(31,6)58(60,7)15-33(59)66)87-52-47(89-51-46(77)42(73)37(68)26(18-62)83-51)40(71)29(21-79-52)86-53-48(43(74)38(69)27(19-63)84-53)88-49-44(75)39(70)28(20-78-49)85-50-45(76)41(72)36(67)25(17-61)82-50/h25-53,61-64,66-77H,8-23H2,1-7H3
• InChI Key: GNJUNLNJRMFETA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₈O₂₉
• Molecular Weight: 1283.40 g/mol
• Exact Mass: 1282.61937708 g/mol
• Topological Polar Surface Area (TPSA): 452.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -4.73
• H-Bond Acceptor: 29
• H-Bond Donor: 16
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6397	63.97%
Caco-2	-	0.8710	87.10%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7227	72.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8167	81.67%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8889	88.89%
P-glycoprotein inhibitior	+	0.7444	74.44%
P-glycoprotein substrate	+	0.5475	54.75%
CYP3A4 substrate	+	0.7449	74.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8780	87.80%
CYP3A4 inhibition	-	0.9228	92.28%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.8627	86.27%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.9157	91.57%
CYP2C8 inhibition	+	0.7229	72.29%
CYP inhibitory promiscuity	-	0.9693	96.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6545	65.45%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8983	89.83%
Skin irritation	-	0.6766	67.66%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8328	83.28%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.8334	83.34%
skin sensitisation	-	0.9229	92.29%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6668	66.68%
Acute Oral Toxicity (c)	I	0.6300	63.00%
Estrogen receptor binding	+	0.7940	79.40%
Androgen receptor binding	+	0.7617	76.17%
Thyroid receptor binding	+	0.6112	61.12%
Glucocorticoid receptor binding	+	0.7523	75.23%
Aromatase binding	+	0.6520	65.20%
PPAR gamma	+	0.8010	80.10%
Honey bee toxicity	-	0.6040	60.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8764	87.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.33%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	92.18%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.41%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.27%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.21%	94.33%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.13%	95.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.55%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.96%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.74%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.00%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.39%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.65%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.28%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	85.06%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	84.98%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.54%	98.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.28%	89.05%
CHEMBL5028	O14672	ADAM10	84.19%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.86%	91.03%
CHEMBL2581	P07339	Cathepsin D	83.83%	98.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.83%	95.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.32%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.31%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.28%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.83%	95.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.36%	82.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.10%	97.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.03%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.92%	97.28%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.90%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74105537
• LOTUS: LTS0128703
• wikiData: Q105012638