[5-[3-Hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)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] butanoate

Details

• Internal ID: d12efd72-8447-458f-86bc-8943148d0a91
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)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] butanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)OC(=O)C=CC5=CC=CC=C5)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)CCC)C)OC7C(C(C(OC7O1)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)OC(=O)C=CC5=CC=CC=C5)O)OC6C(C(C(C(O6)C)O)O)O)OC(=O)CCC)C)OC7C(C(C(OC7O1)C)O)O)O
• InChI: InChI=1S/C63H98O25/c1-10-12-19-27-39-28-22-16-14-13-15-17-23-29-41(65)81-54-49(73)61(87-55-46(70)44(68)34(6)76-62(55)80-39)78-36(8)51(54)86-63-57(83-40(64)24-11-2)56(88-59-47(71)45(69)43(67)33(5)75-59)52(37(9)79-63)85-60-48(72)53(50(35(7)77-60)84-58(74)32(3)4)82-42(66)31-30-38-25-20-18-21-26-38/h18,20-21,25-26,30-37,39,43-57,59-63,67-73H,10-17,19,22-24,27-29H2,1-9H3
• InChI Key: TURCAIOTFPXWTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₈O₂₅
• Molecular Weight: 1255.40 g/mol
• Exact Mass: 1254.63971861 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 25
• H-Bond Donor: 7
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7445	74.45%
Caco-2	-	0.8630	86.30%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6277	62.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8001	80.01%
OATP1B3 inhibitior	-	0.2693	26.93%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9688	96.88%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.7629	76.29%
CYP3A4 substrate	+	0.7244	72.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	+	0.5522	55.22%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.7714	77.14%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.8892	88.92%
CYP2C8 inhibition	+	0.8212	82.12%
CYP inhibitory promiscuity	-	0.9385	93.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7126	71.26%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.7374	73.74%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7388	73.88%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8381	83.81%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9688	96.88%
Acute Oral Toxicity (c)	III	0.6200	62.00%
Estrogen receptor binding	+	0.8251	82.51%
Androgen receptor binding	+	0.6553	65.53%
Thyroid receptor binding	+	0.6299	62.99%
Glucocorticoid receptor binding	+	0.7634	76.34%
Aromatase binding	+	0.5665	56.65%
PPAR gamma	+	0.8048	80.48%
Honey bee toxicity	-	0.7016	70.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5750	57.50%
Fish aquatic toxicity	+	0.9939	99.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.55%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	97.45%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.71%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	95.98%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.82%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.04%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.61%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.28%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.26%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.97%	97.36%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.22%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.16%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.28%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.98%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.71%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.27%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	85.15%	92.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.70%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.37%	99.23%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.17%	96.37%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.64%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.44%	93.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.20%	85.94%
CHEMBL5028	O14672	ADAM10	82.12%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.24%	90.71%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 74336638
• LOTUS: LTS0004143
• wikiData: Q105264958