Hexitol

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	760e4900-89cd-4190-8a4e-fa1512c85fa1
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
IUPAC Name	hexane-1,2,3,4,5,6-hexol
SMILES (Canonical)	C(C(C(C(C(CO)O)O)O)O)O
SMILES (Isomeric)	C(C(C(C(C(CO)O)O)O)O)O
InChI	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2
InChI Key	FBPFZTCFMRRESA-UHFFFAOYSA-N
Popularity	4,469 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₄O₆
Molecular Weight	182.17 g/mol
Exact Mass	182.07903816 g/mol
Topological Polar Surface Area (TPSA)	121.00 Å²
XlogP	-3.10
Atomic LogP (AlogP)	-3.59
H-Bond Acceptor	6
H-Bond Donor	6
Rotatable Bonds	5

Synonyms

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hexane-1,2,3,4,5,6-hexol

hexane-1,2,3,4,5,6-hexaol

45007-61-2

DL-Mannitol

D-Glucitol-2-13C

D-[UL-13C6]glucitol

SORBITOL, (D)

87-78-5

Sorbit

NSC1944

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	-	0.6800	68.00%
Caco-2	-	0.9372	93.72%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5618	56.18%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9744	97.44%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9773	97.73%
P-glycoprotein inhibitior	-	0.9794	97.94%
P-glycoprotein substrate	-	0.9861	98.61%
CYP3A4 substrate	-	0.8126	81.26%
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	-	0.9969	99.69%
CYP inhibitory promiscuity	-	0.9580	95.80%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6932	69.32%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9541	95.41%
Skin irritation	-	0.7100	71.00%
Skin corrosion	-	0.9677	96.77%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5933	59.33%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.9875	98.75%
skin sensitisation	-	0.9251	92.51%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4682	46.82%
Acute Oral Toxicity (c)	IV	0.6451	64.51%
Estrogen receptor binding	-	0.9264	92.64%
Androgen receptor binding	-	0.8313	83.13%
Thyroid receptor binding	-	0.7258	72.58%
Glucocorticoid receptor binding	-	0.5915	59.15%
Aromatase binding	-	0.8514	85.14%
PPAR gamma	-	0.8799	87.99%
Honey bee toxicity	-	0.9599	95.99%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9745	97.45%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	1000 nM 15848.9 nM	Potency Potency	via CMAUP via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.12%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	84.35%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.26%	97.29%

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.

Celastrus orbiculatus

Cocos nucifera

Cordiera sessilis

Cuphea carthagenensis

Dalea scandens

Daucus carota

Elaeodendron croceum

Elaeodendron transvaalense