L-Iditol

Details

• Internal ID: 3d3e44fd-f63f-42de-8569-c1cb116013e1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
• IUPAC Name: (2S,3R,4R,5S)-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@@H]([C@H]([C@@H]([C@H](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/t3-,4-,5+,6+/m0/s1
• InChI Key: FBPFZTCFMRRESA-UNTFVMJOSA-N
• Popularity: 172 references in papers

Physical and Chemical Properties

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

Synonyms

• 488-45-9
• Iditol
• (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
• 1Q2H9GC12E
• (2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexaol
• C6-H14-O6
• L-Idit
• MFCD00064289
• IDITOL, L-
• L-Iditol, >=98%
• UNII-1Q2H9GC12E
• SCHEMBL435775
• CHEBI:18202
• FBPFZTCFMRRESA-UNTFVMJOSA-N
• DTXSID901337629
• AKOS024258141
• AS-56025
• HY-121654
• CS-0082969
• I0725
• C01507
• D91196
• W-202860
• Q27102896

2D Structure

ADMET Properties (via admetSAR 2)

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

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	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

• Brandisia hancei
• Capsella bursa-pastoris
• Cistanche phelypaea
• Cocos nucifera
• Daucus carota
• Eriobotrya japonica
• Eucommia ulmoides
• Euonymus alatus
• Euonymus atropurpureus
• Euonymus fortunei
• Euonymus maackii
• Gymnosporia acuminata
• Punica granatum
• Tripterygium wilfordii
• Veronica persica

Cross-Links

• PubChem: 5460044
• NPASS: NPC92507
• LOTUS: LTS0211368
• wikiData: Q27102896