isobutyryl(-3)[isobutyryl(-4)][decanoyl(-6)]Glc(a1-2b)Fruf

Details

• Internal ID: 65e291cb-e8e9-4d43-b61d-e3e9f3e42520
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3,4-bis(2-methylpropanoyloxy)oxan-2-yl]methyl decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)OC(=O)C(C)C)OC(=O)C(C)C
• SMILES (Isomeric): CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)OC(=O)C(C)C)OC(=O)C(C)C
• InChI: InChI=1S/C30H52O14/c1-6-7-8-9-10-11-12-13-21(33)39-15-20-24(41-27(37)17(2)3)25(42-28(38)18(4)5)23(35)29(40-20)44-30(16-32)26(36)22(34)19(14-31)43-30/h17-20,22-26,29,31-32,34-36H,6-16H2,1-5H3/t19-,20-,22-,23-,24-,25-,26+,29-,30+/m1/s1
• InChI Key: NKOBOSIXRKXGKX-IFOBXIMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₁₄
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.33570633 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 14
• H-Bond Donor: 5
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7312	73.12%
Caco-2	-	0.8502	85.02%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8712	87.12%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.9174	91.74%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.7406	74.06%
P-glycoprotein inhibitior	+	0.6712	67.12%
P-glycoprotein substrate	-	0.6778	67.78%
CYP3A4 substrate	+	0.6385	63.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8932	89.32%
CYP3A4 inhibition	-	0.6515	65.15%
CYP2C9 inhibition	-	0.8259	82.59%
CYP2C19 inhibition	-	0.8359	83.59%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.8883	88.83%
CYP2C8 inhibition	-	0.6521	65.21%
CYP inhibitory promiscuity	-	0.9528	95.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6792	67.92%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9151	91.51%
Skin irritation	-	0.7796	77.96%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3974	39.74%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.9270	92.70%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7352	73.52%
Acute Oral Toxicity (c)	III	0.5495	54.95%
Estrogen receptor binding	+	0.7567	75.67%
Androgen receptor binding	+	0.5281	52.81%
Thyroid receptor binding	-	0.5642	56.42%
Glucocorticoid receptor binding	+	0.5755	57.55%
Aromatase binding	+	0.6158	61.58%
PPAR gamma	+	0.5869	58.69%
Honey bee toxicity	-	0.8044	80.44%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5815	58.15%
Fish aquatic toxicity	+	0.9082	90.82%

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	97.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.20%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.92%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	94.91%	98.03%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	94.35%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	92.94%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.35%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	91.13%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.81%	92.86%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.09%	83.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.49%	96.61%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.21%	82.50%
CHEMBL230	P35354	Cyclooxygenase-2	88.09%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.80%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	87.77%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.55%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.05%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.21%	91.81%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.06%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.20%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.11%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.95%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.68%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.24%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.22%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.07%	92.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.75%	94.80%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.70%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.21%	97.25%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.57%	92.32%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.10%	92.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.50%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.49%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.45%	89.00%

Plants that contains it

• Solanum berthaultii

Cross-Links

• PubChem: 14729633
• LOTUS: LTS0266905
• wikiData: Q105180676