[5-[3,4-Dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: 811fe4e0-22e3-4c1f-b434-04cb78cb08de
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate
• 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)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C(C)CC)C)OC6C(C(C(OC6O1)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)OC5C(C(C(C(O5)C)O)O)O)OC(=O)C(C)CC)C)OC6C(C(C(OC6O1)C)O)O)O
• InChI: InChI=1S/C55H94O24/c1-11-13-19-22-32-23-20-17-15-14-16-18-21-24-33(56)73-45-41(64)53(78-46-37(60)35(58)28(7)68-54(46)72-32)70-30(9)43(45)77-55-48(75-50(66)26(5)12-2)47(79-51-39(62)36(59)34(57)27(6)67-51)44(31(10)71-55)76-52-40(63)38(61)42(29(8)69-52)74-49(65)25(3)4/h25-32,34-48,51-55,57-64H,11-24H2,1-10H3
• InChI Key: OABUSCWFFVADDF-UHFFFAOYSA-N
• Popularity: 0 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): 333.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 24
• H-Bond Donor: 8
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5932	59.32%
Caco-2	-	0.8673	86.73%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7447	74.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8368	83.68%
OATP1B3 inhibitior	+	0.8440	84.40%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9499	94.99%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.6484	64.84%
CYP3A4 substrate	+	0.6963	69.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.7337	73.37%
CYP2C9 inhibition	-	0.8899	88.99%
CYP2C19 inhibition	-	0.8420	84.20%
CYP2D6 inhibition	-	0.9367	93.67%
CYP1A2 inhibition	-	0.9158	91.58%
CYP2C8 inhibition	+	0.6543	65.43%
CYP inhibitory promiscuity	-	0.9772	97.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7506	75.06%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7523	75.23%
Skin corrosion	-	0.9303	93.03%
Ames mutagenesis	-	0.6778	67.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7245	72.45%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6040	60.40%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9029	90.29%
Acute Oral Toxicity (c)	III	0.6861	68.61%
Estrogen receptor binding	+	0.8285	82.85%
Androgen receptor binding	+	0.6024	60.24%
Thyroid receptor binding	+	0.5328	53.28%
Glucocorticoid receptor binding	+	0.7150	71.50%
Aromatase binding	+	0.6341	63.41%
PPAR gamma	+	0.7549	75.49%
Honey bee toxicity	-	0.7662	76.62%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6228	62.28%
Fish aquatic toxicity	+	0.9654	96.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.18%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.72%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.99%	92.62%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.62%	90.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.73%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.85%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	90.34%	92.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.06%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.99%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.52%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.99%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.83%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.57%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.44%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.47%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.23%	97.09%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.16%	98.57%
CHEMBL4072	P07858	Cathepsin B	85.63%	93.67%
CHEMBL1914	P06276	Butyrylcholinesterase	85.53%	95.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.44%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.67%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.44%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.35%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.32%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.33%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.72%	95.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.62%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	80.21%	94.73%
CHEMBL5957	P21589	5'-nucleotidase	80.19%	97.78%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 74348926
• LOTUS: LTS0111001
• wikiData: Q105188593