3',6-Disinapoylsucrose

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f1648e3e-30b1-4c74-aa2c-031c02b6912a
Taxonomy	Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
IUPAC Name	[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
SMILES (Canonical)	COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
SMILES (Isomeric)	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O
InChI	InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1
InChI Key	FHIJMQWMMZEFBL-OPSYHMPNSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₄₂O₁₉
Molecular Weight	754.70 g/mol
Exact Mass	754.23202911 g/mol
Topological Polar Surface Area (TPSA)	279.00 Å²
XlogP	-0.50
Atomic LogP (AlogP)	-1.42
H-Bond Acceptor	19
H-Bond Donor	8
Rotatable Bonds	15

Synonyms

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139891-98-8

(3-Sinapoyl)fructofuranosyl-(6-sinapoyl)glucopyranoside

Disinapoyl sucrose

3,6'-Disinapoyl sucrose

XNG7ST1C16

CHEMBL3581233

3-SF-6-Sglu

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

(Z/E)-3 inverted exclamation marka,6-Disinapoylsucrose

beta-D-(3-Sinapoyl)fructofuranosyl-alpha-D-(6-sinapoyl)glucopyranoside

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7827	78.27%
Caco-2	-	0.8792	87.92%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7023	70.23%
OATP2B1 inhibitior	-	0.7208	72.08%
OATP1B1 inhibitior	+	0.8195	81.95%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9340	93.40%
P-glycoprotein inhibitior	+	0.7094	70.94%
P-glycoprotein substrate	-	0.6480	64.80%
CYP3A4 substrate	+	0.6469	64.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8593	85.93%
CYP3A4 inhibition	-	0.7802	78.02%
CYP2C9 inhibition	-	0.8269	82.69%
CYP2C19 inhibition	-	0.8158	81.58%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8796	87.96%
CYP2C8 inhibition	+	0.6875	68.75%
CYP inhibitory promiscuity	-	0.7421	74.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9070	90.70%
Skin irritation	-	0.8527	85.27%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7082	70.82%
Micronuclear	-	0.5426	54.26%
Hepatotoxicity	-	0.8319	83.19%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8999	89.99%
Acute Oral Toxicity (c)	III	0.6316	63.16%
Estrogen receptor binding	+	0.8330	83.30%
Androgen receptor binding	+	0.6326	63.26%
Thyroid receptor binding	+	0.5670	56.70%
Glucocorticoid receptor binding	+	0.6375	63.75%
Aromatase binding	+	0.6038	60.38%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.7095	70.95%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9374	93.74%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.52%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.12%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.63%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.19%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.01%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.42%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.27%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	84.99%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.28%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.02%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.45%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.30%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	81.98%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.60%	95.89%
CHEMBL3194	P02766	Transthyretin	81.29%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.05%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.87%	94.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.81%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Raphanus raphanistrum subsp. sativus

Ruta graveolens