Crbqezwkyrdlsx-xvhikbfhsa-

Details

• Internal ID: 9aa265da-f905-4040-b4c7-19397d02c24b
• 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-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]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)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6(C(C(C(O6)CO)O)OC(=O)C7=CC=CC=C7)COC(=O)C=CC8=CC=C(C=C8)O)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)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)C7=CC=CC=C7)COC(=O)/C=C/C8=CC=C(C=C8)O)COC(=O)C)OC)O)O)O
• InChI: InChI=1S/C58H72O32/c1-25-39(66)43(70)46(73)54(80-25)81-31-16-11-28(19-32(31)77-3)13-18-38(65)85-49-36(23-78-26(2)62)84-57(51(87-56-48(75)45(72)41(68)34(21-60)83-56)50(49)86-55-47(74)44(71)40(67)33(20-59)82-55)90-58(24-79-37(64)17-12-27-9-14-30(63)15-10-27)52(42(69)35(22-61)89-58)88-53(76)29-7-5-4-6-8-29/h4-19,25,33-36,39-52,54-57,59-61,63,66-75H,20-24H2,1-3H3/b17-12+,18-13+/t25-,33+,34+,35+,36+,39-,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52-,54-,55-,56-,57+,58-/m0/s1
• InChI Key: CRBQEZWKYRDLSX-XVHIKBFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₇₂O₃₂
• Molecular Weight: 1281.20 g/mol
• Exact Mass: 1280.4006701 g/mol
• Topological Polar Surface Area (TPSA): 481.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -4.86
• H-Bond Acceptor: 32
• H-Bond Donor: 14
• Rotatable Bonds: 23

Synonyms

• InChI=1/C58H72O32/c1-25-39(66)43(70)46(73)54(80-25)81-31-16-11-28(19-32(31)77-3)13-18-38(65)85-49-36(23-78-26(2)62)84-57(51(87-56-48(75)45(72)41(68)34(21-60)83-56)50(49)86-55-47(74)44(71)40(67)33(20-59)82-55)90-58(24-79-37(64)17-12-27-9-14-30(63)15-10-27)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6703	67.03%
Caco-2	-	0.8636	86.36%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6938	69.38%
OATP2B1 inhibitior	-	0.8668	86.68%
OATP1B1 inhibitior	+	0.8099	80.99%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8960	89.60%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.6991	69.91%
CYP3A4 substrate	+	0.7242	72.42%
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	+	0.8862	88.62%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6873	68.73%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.8379	83.79%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8054	80.54%
Micronuclear	-	0.5526	55.26%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.8403	84.03%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.8377	83.77%
Acute Oral Toxicity (c)	III	0.5989	59.89%
Estrogen receptor binding	+	0.8054	80.54%
Androgen receptor binding	+	0.7156	71.56%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	+	0.7278	72.78%
Aromatase binding	+	0.5492	54.92%
PPAR gamma	+	0.8072	80.72%
Honey bee toxicity	-	0.6179	61.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
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	99.59%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	99.56%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.10%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.28%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.46%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	95.03%	89.44%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.79%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.37%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.94%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.87%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.76%	89.67%
CHEMBL3194	P02766	Transthyretin	87.53%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.64%	97.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.46%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.13%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.40%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.30%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.12%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL5028	O14672	ADAM10	82.78%	97.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.48%	97.31%
CHEMBL5255	O00206	Toll-like receptor 4	82.13%	92.50%

Plants that contains it

• Polygala myrtifolia

Cross-Links

• PubChem: 11105218
• LOTUS: LTS0250542
• wikiData: Q104968433