Dtsufarfcgsjau-ieafzcgxsa-

Details

• Internal ID: bd2be5d4-2f63-4792-b012-b9696367203c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)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=CC5=CC(=C(C=C5)O)OC)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)OC)COC(=O)C)OC)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)/C=C/C(=O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@]7([C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C8=CC=CC=C8)COC(=O)/C=C/C9=CC(=C(C=C9)O)OC)COC(=O)C)OC)O)O)O
• InChI: InChI=1S/C69H82O36/c1-31-50(78)54(82)57(85)65(95-31)96-39-19-13-35(25-42(39)91-5)16-22-49(77)100-60-46(29-92-32(2)72)99-68(105-69(30-94-48(76)21-15-34-12-18-38(74)41(24-34)90-4)63(53(81)44(27-71)104-69)103-64(88)36-9-7-6-8-10-36)62(102-66-58(86)55(83)51(79)43(26-70)97-66)61(60)101-67-59(87)56(84)52(80)45(98-67)28-93-47(75)20-14-33-11-17-37(73)40(23-33)89-3/h6-25,31,43-46,50-63,65-68,70-71,73-74,78-87H,26-30H2,1-5H3/b20-14+,21-15+,22-16+/t31-,43+,44+,45+,46+,50-,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+,61-,62+,63-,65-,66-,67-,68+,69-/m0/s1
• InChI Key: DTSUFARFCGSJAU-IEAFZCGXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₉H₈₂O₃₆
• Molecular Weight: 1487.40 g/mol
• Exact Mass: 1486.4585789 g/mol
• Topological Polar Surface Area (TPSA): 526.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -2.88
• H-Bond Acceptor: 36
• H-Bond Donor: 14
• Rotatable Bonds: 28

Synonyms

• InChI=1/C69H82O36/c1-31-50(78)54(82)57(85)65(95-31)96-39-19-13-35(25-42(39)91-5)16-22-49(77)100-60-46(29-92-32(2)72)99-68(105-69(30-94-48(76)21-15-34-12-18-38(74)41(24-34)90-4)63(53(81)44(27-71)104-69)103-64(88)36-9-7-6-8-10-36)62(102-66-58(86)55(83)51(79

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6703	67.03%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6938	69.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8150	81.50%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9027	90.27%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.6885	68.85%
CYP3A4 substrate	+	0.7207	72.07%
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	+	0.8694	86.94%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6873	68.73%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8969	89.69%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7871	78.71%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8941	89.41%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.7235	72.35%
Androgen receptor binding	+	0.7305	73.05%
Thyroid receptor binding	+	0.6689	66.89%
Glucocorticoid receptor binding	+	0.7594	75.94%
Aromatase binding	+	0.6515	65.15%
PPAR gamma	+	0.8070	80.70%
Honey bee toxicity	-	0.6305	63.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
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
CHEMBL1951	P21397	Monoamine oxidase A	99.89%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.54%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.22%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.63%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.30%	85.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.32%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.19%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.20%	90.00%
CHEMBL3194	P02766	Transthyretin	88.13%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.65%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.63%	97.36%
CHEMBL5028	O14672	ADAM10	86.70%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.19%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.53%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.48%	90.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.63%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.63%	97.14%
CHEMBL2535	P11166	Glucose transporter	81.62%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.10%	91.07%

Plants that contains it

• Polygala myrtifolia

Cross-Links

• PubChem: 11040581
• LOTUS: LTS0120006
• wikiData: Q104989003