[(2S,3R,4R,5R,6S)-2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methoxybenzoate

Details

• Internal ID: a5d14e6d-d30c-4d22-9399-20e36b4a7e28
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3R,4R,5R,6S)-2-[3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 2-methoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)OC(=O)C6=CC=CC=C6OC)C7=CC=C(C=C7)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)OC(=O)C6=CC=CC=C6OC)C7=CC=C(C=C7)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C47H56O25/c1-16-28(50)33(55)37(59)44(64-16)63-15-26-31(53)36(58)42(72-45-38(60)34(56)29(51)17(2)65-45)47(69-26)71-40-32(54)27-23(49)13-21(14-25(27)68-39(40)19-9-11-20(48)12-10-19)67-46-41(35(57)30(52)18(3)66-46)70-43(61)22-7-5-6-8-24(22)62-4/h5-14,16-18,26,28-31,33-38,41-42,44-53,55-60H,15H2,1-4H3/t16-,17-,18-,26+,28-,29-,30-,31-,33+,34+,35+,36-,37+,38+,41+,42+,44+,45-,46-,47-/m0/s1
• InChI Key: CJBYOKRHBBYDIV-QBXALFTISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₆O₂₅
• Molecular Weight: 1020.90 g/mol
• Exact Mass: 1020.31106727 g/mol
• Topological Polar Surface Area (TPSA): 378.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -2.17
• H-Bond Acceptor: 25
• H-Bond Donor: 12
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5798	57.98%
Caco-2	-	0.8725	87.25%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6288	62.88%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9493	94.93%
P-glycoprotein inhibitior	+	0.7226	72.26%
P-glycoprotein substrate	+	0.7334	73.34%
CYP3A4 substrate	+	0.6945	69.45%
CYP2C9 substrate	-	0.6946	69.46%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.9367	93.67%
CYP2C9 inhibition	-	0.9199	91.99%
CYP2C19 inhibition	-	0.9471	94.71%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.9340	93.40%
CYP2C8 inhibition	+	0.8649	86.49%
CYP inhibitory promiscuity	-	0.8338	83.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6854	68.54%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9020	90.20%
Skin irritation	-	0.8534	85.34%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7870	78.70%
Micronuclear	+	0.7092	70.92%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9437	94.37%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8853	88.53%
Acute Oral Toxicity (c)	III	0.6523	65.23%
Estrogen receptor binding	+	0.7951	79.51%
Androgen receptor binding	+	0.6819	68.19%
Thyroid receptor binding	+	0.5974	59.74%
Glucocorticoid receptor binding	+	0.7133	71.33%
Aromatase binding	-	0.4939	49.39%
PPAR gamma	+	0.7679	76.79%
Honey bee toxicity	-	0.6666	66.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8939	89.39%

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	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.04%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.64%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.40%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.46%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.98%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.92%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.67%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.54%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	93.89%	91.49%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.92%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.14%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.97%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.73%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.43%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.61%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.51%	95.78%
CHEMBL4208	P20618	Proteasome component C5	81.62%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.53%	97.14%
CHEMBL2535	P11166	Glucose transporter	80.81%	98.75%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.53%	83.00%

Plants that contains it

• Canavalia gladiata

Cross-Links

• PubChem: 10653598
• LOTUS: LTS0014168
• wikiData: Q104960833