Volemitol

Details

• Internal ID: 97229f42-e0d1-408c-b151-7032bdb4f618
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
• IUPAC Name: (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
• SMILES (Canonical): C(C(C(C(C(C(CO)O)O)O)O)O)O
• SMILES (Isomeric): C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O
• 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-/m1/s1
• InChI Key: OXQKEKGBFMQTML-KVTDHHQDSA-N
• Popularity: 11 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

• D-glycero-D-talo-heptitol
• D-Glycero-D-manno-heptitol
• 488-38-0
• D-Volemitol
• beta-mannoheptitol
• (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
• UNII-Q4DGQ5L6AJ
• Q4DGQ5L6AJ
• EINECS 207-675-2
• NSC 111937
• alpha-sedoheptitol
• C7H16O7
• AC1L9B67
• C7-H16-O7
• NSC-111937
• VOLEMITOL, D-
• SCHEMBL606879
• CHEBI:10017
• DTXSID701021103
• HY-N7054
• CS-0093038
• C08260
• Q3045262
• W-202857
• (2R,3R,5R,6R)-1,2,3,4,5,6,7-Heptaneheptol
• (2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptaol
• 2226642-56-2

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

• Ageratina adenophora
• Coriaria japonica
• Primula veris

Cross-Links

• PubChem: 441439
• NPASS: NPC248933
• LOTUS: LTS0005353
• wikiData: Q3045262