[(1S,2S,3R,4R,5R,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate

Details

• Internal ID: f070f928-de99-447c-a892-793df0f87c4c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Inositol phosphates
• IUPAC Name: [(1S,2S,3R,4R,5R,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
• SMILES (Canonical): C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
• SMILES (Isomeric): [C@H]1([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
• InChI: InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4-,5+,6-/m1/s1
• InChI Key: MMWCIQZXVOZEGG-SCCKRLBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₅O₁₅P₃
• Molecular Weight: 420.10 g/mol
• Exact Mass: 419.96238076 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: -7.00
• Atomic LogP (AlogP): -3.48
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8971	89.71%
Caco-2	-	0.8704	87.04%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7880	78.80%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9715	97.15%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8780	87.80%
P-glycoprotein inhibitior	-	0.7598	75.98%
P-glycoprotein substrate	-	0.9855	98.55%
CYP3A4 substrate	-	0.6084	60.84%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7938	79.38%
CYP3A4 inhibition	-	0.9633	96.33%
CYP2C9 inhibition	-	0.9120	91.20%
CYP2C19 inhibition	-	0.9051	90.51%
CYP2D6 inhibition	-	0.9193	91.93%
CYP1A2 inhibition	-	0.9175	91.75%
CYP2C8 inhibition	-	0.9884	98.84%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7832	78.32%
Carcinogenicity (trinary)	Non-required	0.6017	60.17%
Eye corrosion	-	0.6271	62.71%
Eye irritation	-	0.8755	87.55%
Skin irritation	-	0.5474	54.74%
Skin corrosion	+	0.5860	58.60%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4300	43.00%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.7882	78.82%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7669	76.69%
Acute Oral Toxicity (c)	III	0.7170	71.70%
Estrogen receptor binding	+	0.5759	57.59%
Androgen receptor binding	-	0.8070	80.70%
Thyroid receptor binding	-	0.5114	51.14%
Glucocorticoid receptor binding	-	0.6973	69.73%
Aromatase binding	-	0.6255	62.55%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	+	0.6567	65.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	0.7568	75.68%

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	87.61%	96.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.69%	94.01%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.21%	97.29%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 34099686
• LOTUS: LTS0040110
• wikiData: Q105168148