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Inositol 1-phosphate

Table of Contents

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 75dfa0d7-689a-406c-bfb7-be75ad5b7eee
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Inositol phosphates
IUPAC Name [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILES (Canonical) C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
SMILES (Isomeric) [C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O
InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1
InChI Key INAPMGSXUVUWAF-GCVPSNMTSA-N
Popularity 5,610 references in papers

Physical and Chemical Properties

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Molecular Formula C6H13O9P
Molecular Weight 260.14 g/mol
Exact Mass 260.02971899 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -3.72
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 2

Synonyms

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Myoinositol 1-phosphate
1D-myo-inositol 1-phosphate
15421-51-9
INOSITOL MONOPHOSPHATE
inositol phosphate
Inositol 1-monophosphate
Ins1P
Ins(1)P
myo-inositol 1-phosphate
D-myo-Inositol 1-phosphate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Inositol 1-phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8391 83.91%
Caco-2 - 0.9399 93.99%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7761 77.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9747 97.47%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9784 97.84%
P-glycoprotein inhibitior - 0.9485 94.85%
P-glycoprotein substrate - 0.9877 98.77%
CYP3A4 substrate - 0.6308 63.08%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.7938 79.38%
CYP3A4 inhibition - 0.9393 93.93%
CYP2C9 inhibition - 0.9008 90.08%
CYP2C19 inhibition - 0.8780 87.80%
CYP2D6 inhibition - 0.9222 92.22%
CYP1A2 inhibition - 0.8981 89.81%
CYP2C8 inhibition - 0.9887 98.87%
CYP inhibitory promiscuity - 0.9486 94.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8008 80.08%
Carcinogenicity (trinary) Non-required 0.5945 59.45%
Eye corrosion - 0.6717 67.17%
Eye irritation - 0.9780 97.80%
Skin irritation - 0.5153 51.53%
Skin corrosion + 0.5574 55.74%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6636 66.36%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.7394 73.94%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6763 67.63%
Acute Oral Toxicity (c) III 0.7021 70.21%
Estrogen receptor binding - 0.7448 74.48%
Androgen receptor binding - 0.8858 88.58%
Thyroid receptor binding + 0.5534 55.34%
Glucocorticoid receptor binding - 0.6571 65.71%
Aromatase binding - 0.6619 66.19%
PPAR gamma - 0.6950 69.50%
Honey bee toxicity + 0.7030 70.30%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6855 68.55%
Fish aquatic toxicity + 0.6748 67.48%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 87.06% 96.09%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 86.69% 94.01%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.92% 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.
There are no matching plants.

Cross-Links

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PubChem 107737
LOTUS LTS0210824
wikiData Q105116048