GlyTouCan:G76616MW

Details

• Internal ID: b5f370f4-9fd2-4c31-b8ec-b3dd03c400cb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
• IUPAC Name: (2R,3R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol
• InChI: InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4+,5-,6-,7?/m1/s1
• InChI Key: OXQKEKGBFMQTML-RYRJNEICSA-N
• Popularity: 167 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆O₇
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.08960285 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -4.22
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

• 527-06-0
• PERSEITOL FROM AVOCARDO
• Perseit
• D-Glycero-D-galacto-heptitol
• L-Glycero-D-manno-Heptitol
• (2S,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
• 565PO82AT6
• (2R,3R,4R,5R,6S)-heptane-1,2,3,4,5,6,7-heptol
• (2R,3R,5R,6S)-HEPTANE-1,2,3,4,5,6,7-HEPTOL
• NSC-1976
• UNII-565PO82AT6
• NSC 1976
• EINECS 208-406-1
• SCHEMBL532907
• CHEBI:8029
• SCHEMBL4245457
• AKOS040759766
• CCG-214144
• BS-28631
• C08255
• W-202992
• Q11815734
• Q27089371

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6800	68.00%
Caco-2	-	0.9393	93.93%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5618	56.18%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9708	97.08%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9770	97.70%
P-glycoprotein inhibitior	-	0.9648	96.48%
P-glycoprotein substrate	-	0.9840	98.40%
CYP3A4 substrate	-	0.7986	79.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7541	75.41%
CYP3A4 inhibition	-	0.9402	94.02%
CYP2C9 inhibition	-	0.9419	94.19%
CYP2C19 inhibition	-	0.9232	92.32%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.8240	82.40%
CYP2C8 inhibition	-	0.9957	99.57%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6932	69.32%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8936	89.36%
Skin irritation	-	0.7100	71.00%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5816	58.16%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.9875	98.75%
skin sensitisation	-	0.9251	92.51%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4924	49.24%
Acute Oral Toxicity (c)	IV	0.6451	64.51%
Estrogen receptor binding	-	0.8914	89.14%
Androgen receptor binding	-	0.8011	80.11%
Thyroid receptor binding	-	0.6710	67.10%
Glucocorticoid receptor binding	-	0.5529	55.29%
Aromatase binding	-	0.8051	80.51%
PPAR gamma	-	0.8912	89.12%
Honey bee toxicity	-	0.9577	95.77%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.9745	97.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.43%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	81.76%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.35%	97.29%

Plants that contains it

• Persea americana
• Scurrula fusca

Cross-Links

• PubChem: 441436
• LOTUS: LTS0009152
• wikiData: Q11815734