[30-[3,4-Dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate

Details

• Internal ID: 56c40cbb-eec5-4a54-81a3-043c8b6b6a94
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [30-[3,4-dihydroxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyloxan-2-yl]oxy-4,5,11,12-tetrahydroxy-13,31-dimethyl-33-(3-methylbutanoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl 3-hydroxy-2-methylbutanoate
• InChI: InChI=1S/C55H94O24/c1-11-12-18-21-34-22-19-16-14-13-15-17-20-23-36(58)74-48-45(77-52-43(65)42(64)44(32(9)70-52)76-51(67)28(5)30(7)57)33(10)71-55(49(48)75-37(59)24-26(2)3)79-47-41(63)39(61)35(25-68-50(66)27(4)29(6)56)73-54(47)78-46-40(62)38(60)31(8)69-53(46)72-34/h26-35,38-49,52-57,60-65H,11-25H2,1-10H3
• InChI Key: JTHTZSOMPITLTF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₄O₂₄
• Molecular Weight: 1139.30 g/mol
• Exact Mass: 1138.61350386 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6769	67.69%
Caco-2	-	0.8678	86.78%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8848	88.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8048	80.48%
OATP1B3 inhibitior	+	0.7891	78.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9500	95.00%
P-glycoprotein inhibitior	+	0.7372	73.72%
P-glycoprotein substrate	+	0.7251	72.51%
CYP3A4 substrate	+	0.7143	71.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.7665	76.65%
CYP2C9 inhibition	-	0.8493	84.93%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8283	82.83%
CYP2C8 inhibition	+	0.6921	69.21%
CYP inhibitory promiscuity	-	0.9725	97.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7159	71.59%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9014	90.14%
Skin irritation	-	0.8070	80.70%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.7078	70.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7194	71.94%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6165	61.65%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.9456	94.56%
Acute Oral Toxicity (c)	III	0.6220	62.20%
Estrogen receptor binding	+	0.8209	82.09%
Androgen receptor binding	+	0.6191	61.91%
Thyroid receptor binding	-	0.4891	48.91%
Glucocorticoid receptor binding	+	0.7320	73.20%
Aromatase binding	+	0.5804	58.04%
PPAR gamma	+	0.7637	76.37%
Honey bee toxicity	-	0.7390	73.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5425	54.25%
Fish aquatic toxicity	+	0.9764	97.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.54%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.73%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.87%	93.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.03%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.92%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	91.88%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.24%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.21%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	88.86%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.78%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.56%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.24%	98.75%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.80%	83.00%
CHEMBL5957	P21589	5'-nucleotidase	86.79%	97.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	85.91%	97.79%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.27%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.19%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.52%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.23%	95.64%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.98%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.89%	95.17%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.64%	98.57%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.64%	90.24%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.45%	80.33%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.42%	92.88%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.17%	96.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.15%	96.77%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.00%	97.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.91%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	81.55%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.40%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.18%	95.50%
CHEMBL3776	Q14790	Caspase-8	80.59%	97.06%
CHEMBL2514	O95665	Neurotensin receptor 2	80.57%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	80.56%	98.03%

Plants that contains it

• Ipomoea stans

Cross-Links

• PubChem: 72784588
• LOTUS: LTS0224527
• wikiData: Q105134781