[2-[6-(Acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: 00b9ec18-2fd6-49ca-80c3-5e43b49f0aa7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[6-(acetyloxymethyl)-4-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-[3-methoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoyloxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxolan-3-yl] benzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3OC4C(C(C(C(O4)COC(=O)C)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7(C(C(C(O7)CO)O)OC(=O)C8=CC=CC=C8)COC(=O)C=CC9=CC=C(C=C9)O)COC(=O)C)OC)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3OC4C(C(C(C(O4)COC(=O)C)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7(C(C(C(O7)CO)O)OC(=O)C8=CC=CC=C8)COC(=O)C=CC9=CC=C(C=C9)O)COC(=O)C)OC)O)O)O
• InChI: InChI=1S/C66H84O38/c1-27-43(75)48(80)51(83)61(92-27)93-34-17-12-31(20-35(34)88-4)14-19-42(74)98-55-40(25-90-29(3)71)97-65(104-66(26-91-41(73)18-13-30-10-15-33(72)16-11-30)59(47(79)38(23-69)103-66)102-60(87)32-8-6-5-7-9-32)58(101-63-53(85)50(82)45(77)37(22-68)95-63)57(55)100-64-54(86)56(46(78)39(96-64)24-89-28(2)70)99-62-52(84)49(81)44(76)36(21-67)94-62/h5-20,27,36-40,43-59,61-65,67-69,72,75-86H,21-26H2,1-4H3
• InChI Key: SKNJVQANQBBHQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₈₄O₃₈
• Molecular Weight: 1485.30 g/mol
• Exact Mass: 1484.4640582 g/mol
• Topological Polar Surface Area (TPSA): 566.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -6.47
• H-Bond Acceptor: 38
• H-Bond Donor: 16
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6703	67.03%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6938	69.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8103	81.03%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9017	90.17%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.7250	72.50%
CYP3A4 substrate	+	0.7287	72.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8706	87.06%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.8564	85.64%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8731	87.31%
CYP2C8 inhibition	+	0.8889	88.89%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6873	68.73%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8080	80.80%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8568	85.68%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.7648	76.48%
Androgen receptor binding	+	0.7293	72.93%
Thyroid receptor binding	+	0.6862	68.62%
Glucocorticoid receptor binding	+	0.7853	78.53%
Aromatase binding	+	0.5555	55.55%
PPAR gamma	+	0.8242	82.42%
Honey bee toxicity	-	0.6194	61.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9651	96.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.71%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	99.53%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.10%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.10%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.31%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.32%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.46%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	95.10%	89.44%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.49%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.47%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.37%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.66%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	88.70%	89.67%
CHEMBL4208	P20618	Proteasome component C5	87.77%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.53%	94.73%
CHEMBL3194	P02766	Transthyretin	87.53%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.94%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	86.89%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.64%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.13%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.61%	95.50%
CHEMBL2535	P11166	Glucose transporter	84.58%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.08%	91.07%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.22%	97.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	82.93%	92.50%
CHEMBL5028	O14672	ADAM10	82.78%	97.50%

Plants that contains it

• Polygala tenuifolia

Cross-Links

• PubChem: 163016312
• LOTUS: LTS0274449
• wikiData: Q105254930