[4,5-Dihydroxy-6-[4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate

Details

• Internal ID: 79baf381-0f28-442e-93b6-58e7c22e0745
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-6-[4-hydroxy-2-methyl-5-(2-methylpropanoyloxy)-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)O)O)O)OC(=O)C(C)C)C)OC5C(C(C(OC5O1)C)O)O)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)O)O)O)OC(=O)C(C)C)C)OC5C(C(C(OC5O1)C)O)O)O
• InChI: InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-40-36(55)46(68-41-32(51)31(50)25(6)58-47(41)62-29)60-28(9)39(40)67-48-42(65-44(57)24(4)5)35(54)38(27(8)61-48)66-45-34(53)33(52)37(26(7)59-45)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3
• InChI Key: VCABUXUWWVTFOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₂₀
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.53994500 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 20
• H-Bond Donor: 6
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7701	77.01%
Caco-2	-	0.8682	86.82%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7618	76.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8466	84.66%
OATP1B3 inhibitior	+	0.8186	81.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9367	93.67%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	+	0.6092	60.92%
CYP3A4 substrate	+	0.6838	68.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.8267	82.67%
CYP2C9 inhibition	-	0.8941	89.41%
CYP2C19 inhibition	-	0.8364	83.64%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.8953	89.53%
CYP2C8 inhibition	+	0.5674	56.74%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7363	73.63%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9033	90.33%
Skin irritation	-	0.7611	76.11%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6669	66.69%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6040	60.40%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8877	88.77%
Acute Oral Toxicity (c)	III	0.6925	69.25%
Estrogen receptor binding	+	0.8311	83.11%
Androgen receptor binding	+	0.5579	55.79%
Thyroid receptor binding	-	0.5070	50.70%
Glucocorticoid receptor binding	+	0.6930	69.30%
Aromatase binding	+	0.6369	63.69%
PPAR gamma	+	0.7388	73.88%
Honey bee toxicity	-	0.8015	80.15%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6228	62.28%
Fish aquatic toxicity	+	0.9720	97.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.83%	96.09%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.56%	90.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.53%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.65%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.99%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.81%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.59%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.99%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.87%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	88.80%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.74%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	87.32%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.27%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.26%	96.77%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.78%	98.57%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.64%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.17%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.80%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.49%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.34%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.63%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.83%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL4072	P07858	Cathepsin B	80.88%	93.67%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.72%	95.00%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 14353692
• LOTUS: LTS0013773
• wikiData: Q105283583