1-Deoxy-d-ribitol

Details

• Internal ID: 34396fb9-cb1f-41c2-bae9-7062673d8c66
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: pentane-1,2,3,4-tetrol
• SMILES (Canonical): CC(C(C(CO)O)O)O
• SMILES (Isomeric): CC(C(C(CO)O)O)O
• InChI: InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3
• InChI Key: FJGNTEKSQVNVTJ-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂O₄
• Molecular Weight: 136.15 g/mol
• Exact Mass: 136.07355886 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -1.92
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• 1-Deoxy-L-ribose
• pentane-1,2,3,4-tetrol
• 5-Deoxy-D-arabinitol
• 5-Deoxyribitol
• 5-Deoxy-D-ribitol
• 13942-77-3
• 1-Deoxypentitol
• 3169-92-4
• 67968-44-9
• 1-Deoxypentitol #
• 5-Deoxy-L-ribitol
• 1-Deoxy-d-arabitol
• SCHEMBL283805
• 1,2,3,4-tetrahydroxy pentane
• DTXSID00297054
• CHEBI:165244
• FJGNTEKSQVNVTJ-UHFFFAOYSA-N
• NSC113471
• NSC-113471

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5459	54.59%
Caco-2	-	0.9077	90.77%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5448	54.48%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.9542	95.42%
OATP1B3 inhibitior	+	0.9458	94.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9845	98.45%
P-glycoprotein substrate	-	0.9685	96.85%
CYP3A4 substrate	-	0.7662	76.62%
CYP2C9 substrate	-	0.8370	83.70%
CYP2D6 substrate	-	0.7713	77.13%
CYP3A4 inhibition	-	0.9174	91.74%
CYP2C9 inhibition	-	0.9292	92.92%
CYP2C19 inhibition	-	0.9365	93.65%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.8629	86.29%
CYP2C8 inhibition	-	0.9974	99.74%
CYP inhibitory promiscuity	-	0.9501	95.01%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7483	74.83%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.7760	77.60%
Skin corrosion	-	0.9652	96.52%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6388	63.88%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8287	82.87%
skin sensitisation	-	0.9301	93.01%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4698	46.98%
Acute Oral Toxicity (c)	IV	0.8386	83.86%
Estrogen receptor binding	-	0.9262	92.62%
Androgen receptor binding	-	0.8838	88.38%
Thyroid receptor binding	-	0.7793	77.93%
Glucocorticoid receptor binding	-	0.8775	87.75%
Aromatase binding	-	0.8865	88.65%
PPAR gamma	-	0.9064	90.64%
Honey bee toxicity	-	0.9745	97.45%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.9622	96.22%

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	92.07%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.82%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	86.66%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.64%	97.29%

Plants that contains it

• Anethum graveolens
• Carum carvi
• Foeniculum vulgare
• Glehnia littoralis
• Trachyspermum ammi

Cross-Links

• PubChem: 270738
• LOTUS: LTS0255838
• wikiData: Q82037981