7-O-Galloyl-D-sedoheptulose

Details

• Internal ID: 05761344-1193-48b8-a050-babc6ea26315
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Heptoses
• IUPAC Name: [(2R,3R,4R,5S)-2,3,4,5,7-pentahydroxy-6-oxoheptyl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2/t9-,11-,12-,13+/m1/s1
• InChI Key: FECIIGWIXFGAPK-JHEVNIALSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₁₁
• Molecular Weight: 362.29 g/mol
• Exact Mass: 362.08491139 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -3.03
• H-Bond Acceptor: 11
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

• RefChem:914399
• 233690-85-2
• 7-O-galloyl-sedoheptulose
• SCHEMBL2731285

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5731	57.31%
Caco-2	-	0.9007	90.07%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6253	62.53%
OATP2B1 inhibitior	-	0.5724	57.24%
OATP1B1 inhibitior	+	0.8198	81.98%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8895	88.95%
P-glycoprotein inhibitior	-	0.8426	84.26%
P-glycoprotein substrate	-	0.8568	85.68%
CYP3A4 substrate	-	0.5675	56.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8433	84.33%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.9538	95.38%
CYP2C19 inhibition	-	0.9712	97.12%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.7930	79.30%
CYP2C8 inhibition	-	0.7239	72.39%
CYP inhibitory promiscuity	-	0.9785	97.85%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8232	82.32%
Carcinogenicity (trinary)	Non-required	0.7433	74.33%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.8078	80.78%
Skin irritation	-	0.7447	74.47%
Skin corrosion	-	0.9618	96.18%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5266	52.66%
Micronuclear	-	0.5711	57.11%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	-	0.5654	56.54%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8291	82.91%
Acute Oral Toxicity (c)	III	0.6774	67.74%
Estrogen receptor binding	+	0.6383	63.83%
Androgen receptor binding	+	0.6701	67.01%
Thyroid receptor binding	-	0.6090	60.90%
Glucocorticoid receptor binding	+	0.6858	68.58%
Aromatase binding	-	0.6716	67.16%
PPAR gamma	-	0.5932	59.32%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7350	73.50%
Fish aquatic toxicity	+	0.7431	74.31%

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	97.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL3194	P02766	Transthyretin	86.13%	90.71%
CHEMBL2581	P07339	Cathepsin D	85.49%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.87%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.65%	83.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.77%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.69%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	81.50%	94.73%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 42636959
• NPASS: NPC24071