1,2,4,5,6,7-Hexahydroxyheptan-3-one

Details

• Internal ID: ed610ac6-9b65-4dab-8b11-d012349209af
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Heptoses
• IUPAC Name: 1,2,4,5,6,7-hexahydroxyheptan-3-one
• SMILES (Canonical): C(C(C(C(C(=O)C(CO)O)O)O)O)O
• SMILES (Isomeric): C(C(C(C(C(=O)C(CO)O)O)O)O)O
• InChI: InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2
• InChI Key: INYHXAFWZQXELF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₇
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.07395278 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -4.02
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5802	58.02%
Caco-2	-	0.9602	96.02%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6713	67.13%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9635	96.35%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9704	97.04%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9658	96.58%
CYP3A4 substrate	-	0.6787	67.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7957	79.57%
CYP3A4 inhibition	-	0.9195	91.95%
CYP2C9 inhibition	-	0.9441	94.41%
CYP2C19 inhibition	-	0.9346	93.46%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.8273	82.73%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.9652	96.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7453	74.53%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.7191	71.91%
Skin irritation	-	0.7548	75.48%
Skin corrosion	-	0.9537	95.37%
Ames mutagenesis	-	0.8170	81.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6980	69.80%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5542	55.42%
Acute Oral Toxicity (c)	IV	0.5013	50.13%
Estrogen receptor binding	-	0.7771	77.71%
Androgen receptor binding	-	0.7082	70.82%
Thyroid receptor binding	-	0.6317	63.17%
Glucocorticoid receptor binding	+	0.6036	60.36%
Aromatase binding	-	0.7970	79.70%
PPAR gamma	-	0.8425	84.25%
Honey bee toxicity	-	0.9349	93.49%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9629	96.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.19%	97.29%

Plants that contains it

• Coriaria japonica
• Phyllanthus emblica
• Primula veris
• Terminalia chebula
• Triadica sebifera

Cross-Links

• PubChem: 5316068
• NPASS: NPC249980
• LOTUS: LTS0129981
• wikiData: Q105116483