[6-[5-Decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate

Details

• Internal ID: cacc07da-d6a1-4b61-a0f1-c1b7262e5712
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate
• SMILES (Canonical): CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2O)OC(=O)CCCCCCCCC)OC3C(OC4C(C3O)OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)C)O)O)CCCCC)C)C)C
• SMILES (Isomeric): CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2O)OC(=O)CCCCCCCCC)OC3C(OC4C(C3O)OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)C)O)O)CCCCC)C)C)C
• InChI: InChI=1S/C62H110O20/c1-8-11-14-16-18-19-23-27-31-36-44(63)77-53-40(5)73-59(50(69)49(53)68)80-54-41(6)74-61(57(51(54)70)78-45(64)37-32-26-21-17-15-12-9-2)81-55-42(7)75-62-58(52(55)71)79-46(65)38-33-28-24-20-22-25-30-35-43(34-29-13-10-3)76-60-56(82-62)48(67)47(66)39(4)72-60/h39-43,47-62,66-71H,8-38H2,1-7H3
• InChI Key: SDXFXTNFNRWPAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₁₀O₂₀
• Molecular Weight: 1175.50 g/mol
• Exact Mass: 1174.75904589 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 12.00
• Atomic LogP (AlogP): 8.57
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 28

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7010	70.10%
Caco-2	-	0.8655	86.55%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7103	71.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8295	82.95%
OATP1B3 inhibitior	+	0.8047	80.47%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9628	96.28%
P-glycoprotein inhibitior	+	0.7399	73.99%
P-glycoprotein substrate	+	0.6264	62.64%
CYP3A4 substrate	+	0.6842	68.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8865	88.65%
CYP3A4 inhibition	-	0.8474	84.74%
CYP2C9 inhibition	-	0.9373	93.73%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	-	0.8745	87.45%
CYP2C8 inhibition	+	0.5956	59.56%
CYP inhibitory promiscuity	-	0.9820	98.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.7262	72.62%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7119	71.19%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6092	60.92%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8550	85.50%
Acute Oral Toxicity (c)	III	0.6676	66.76%
Estrogen receptor binding	+	0.8257	82.57%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5119	51.19%
Glucocorticoid receptor binding	+	0.6461	64.61%
Aromatase binding	+	0.5856	58.56%
PPAR gamma	+	0.7406	74.06%
Honey bee toxicity	-	0.8259	82.59%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7333	73.33%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.55%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	95.50%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.35%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.67%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.32%	90.24%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.72%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.36%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.93%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.44%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.09%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.85%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.84%	93.56%
CHEMBL1968	P07099	Epoxide hydrolase 1	85.72%	98.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.22%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.62%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.31%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.30%	99.23%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.64%	91.81%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.18%	83.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.13%	90.71%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.02%	96.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.97%	96.38%
CHEMBL2996	Q05655	Protein kinase C delta	80.87%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.50%	100.00%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 74390450
• LOTUS: LTS0031439
• wikiData: Q105250912