D-ribulose

Details

• Internal ID: c1eccbb9-b5f4-4b4c-9fb5-e4f5b7e50d44
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: (3R,4R)-1,3,4,5-tetrahydroxypentan-2-one
• SMILES (Canonical): C(C(C(C(=O)CO)O)O)O
• SMILES (Isomeric): C([C@H]([C@H](C(=O)CO)O)O)O
• InChI: InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1
• InChI Key: ZAQJHHRNXZUBTE-NQXXGFSBSA-N
• Popularity: 4,705 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₅
• Molecular Weight: 150.13 g/mol
• Exact Mass: 150.05282342 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: -2.60
• Atomic LogP (AlogP): -2.74
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• ribulose
• 488-84-6
• (3R,4R)-1,3,4,5-tetrahydroxypentan-2-one
• D-erythro-Pent-2-ulose
• Arabinulose
• Araboketose
• D-erythropentulose
• 5556-48-9
• erythro-2-Pentulose
• DJM6K5T6YA
• CHEBI:17173
• Z7U4KG0138
• Ribulose, D-
• ribosone
• erythro-2-Pentulose (9CI)
• erythropentulose
• UNII-Z7U4KG0138
• 1,3,4,5-tetrahydroxypentan-2-one
• erythro-pentulose
• 2-Ribulose
• RBL
• D-Rul
• EINECS 207-687-8
• DL-erythro-Pentulose
• RIBULOSE, DL-
• D-RIBULOSE [MI]
• UNII-DJM6K5T6YA
• SCHEMBL44299
• DL-ERYTHRO-2-PENTULOSE
• CHEMBL195989
• D-ERYTHRO-2-KETOPENTOSE
• DTXSID30204115
• ZAQJHHRNXZUBTE-NQXXGFSBSA-N
• AKOS027430464
• Q40075
• A937275
• 3912CBFB-62B6-40A7-ABE6-D010F07A767D

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5207	52.07%
Caco-2	-	0.9705	97.05%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7130	71.30%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9699	96.99%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9736	97.36%
P-glycoprotein inhibitior	-	0.9840	98.40%
P-glycoprotein substrate	-	0.9731	97.31%
CYP3A4 substrate	-	0.7334	73.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7957	79.57%
CYP3A4 inhibition	-	0.9304	93.04%
CYP2C9 inhibition	-	0.9327	93.27%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.8472	84.72%
CYP2C8 inhibition	-	0.9953	99.53%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7664	76.64%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.4946	49.46%
Skin irritation	-	0.8181	81.81%
Skin corrosion	-	0.9782	97.82%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7781	77.81%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9272	92.72%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6019	60.19%
Acute Oral Toxicity (c)	IV	0.5277	52.77%
Estrogen receptor binding	-	0.8821	88.21%
Androgen receptor binding	-	0.8144	81.44%
Thyroid receptor binding	-	0.7633	76.33%
Glucocorticoid receptor binding	-	0.6580	65.80%
Aromatase binding	-	0.8000	80.00%
PPAR gamma	-	0.7534	75.34%
Honey bee toxicity	-	0.9253	92.53%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.9298	92.98%

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	92.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.40%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.61%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	80.38%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 151261
• LOTUS: LTS0273426
• wikiData: Q40075