[4,5-Dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,25-trihydroxy-6,23-dimethyl-19-oxo-10-pentyl-2,7,9,20,24-pentaoxatricyclo[19.3.1.03,8]pentacosan-22-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 343bbed9-fc83-43ce-82a0-292b23813712
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-2-methyl-6-[2-methyl-5-(2-methylbutanoyloxy)-6-[(4,5,25-trihydroxy-6,23-dimethyl-19-oxo-10-pentyl-2,7,9,20,24-pentaoxatricyclo[19.3.1.03,8]pentacosan-22-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)CC)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C(C)CC)C)OC6C(C(C(OC6O1)C)O)O)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)CC)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C(C)CC)C)OC6C(C(C(OC6O1)C)O)O)O
• InChI: InChI=1S/C55H94O25/c1-10-13-18-21-31-22-19-16-14-15-17-20-23-33(57)74-45-41(65)53(79-46-37(61)34(58)27(6)68-54(46)72-31)70-29(8)43(45)78-55-48(76-50(67)26(5)12-3)47(80-52-39(63)36(60)35(59)32(24-56)73-52)44(30(9)71-55)77-51-40(64)38(62)42(28(7)69-51)75-49(66)25(4)11-2/h25-32,34-48,51-56,58-65H,10-24H2,1-9H3
• InChI Key: CXGWXAKGQKUWTF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₄O₂₅
• Molecular Weight: 1155.30 g/mol
• Exact Mass: 1154.60841848 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 25
• H-Bond Donor: 9
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6807	68.07%
Caco-2	-	0.8678	86.78%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8196	81.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8188	81.88%
OATP1B3 inhibitior	+	0.8390	83.90%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9631	96.31%
P-glycoprotein inhibitior	+	0.7396	73.96%
P-glycoprotein substrate	+	0.6355	63.55%
CYP3A4 substrate	+	0.7012	70.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.6899	68.99%
CYP2C9 inhibition	-	0.8985	89.85%
CYP2C19 inhibition	-	0.8467	84.67%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8724	87.24%
CYP2C8 inhibition	+	0.6520	65.20%
CYP inhibitory promiscuity	-	0.9690	96.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7568	75.68%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9009	90.09%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7255	72.55%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6915	69.15%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9230	92.30%
Acute Oral Toxicity (c)	III	0.5743	57.43%
Estrogen receptor binding	+	0.8289	82.89%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	+	0.5327	53.27%
Glucocorticoid receptor binding	+	0.7118	71.18%
Aromatase binding	+	0.6244	62.44%
PPAR gamma	+	0.7554	75.54%
Honey bee toxicity	-	0.7544	75.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5188	51.88%
Fish aquatic toxicity	+	0.9302	93.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.19%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.59%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.98%	93.56%
CHEMBL4072	P07858	Cathepsin B	93.91%	93.67%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.91%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	92.54%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.60%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.59%	96.61%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.17%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.00%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.13%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.06%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.60%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	88.48%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.72%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.93%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.09%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.92%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.38%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.04%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.95%	94.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.67%	83.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.74%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.62%	96.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.36%	95.64%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.83%	98.57%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 163027262
• LOTUS: LTS0006919
• wikiData: Q104971862