PlantaeDB Logo
Login Sign-up

Isopentenyl 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

Top
Internal ID e99b7111-54f8-4e69-815e-a475f9e95dcc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Isoprenoid phosphates
IUPAC Name 3-methylbut-3-enyl dihydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)
InChI Key QMZRXYCCCYYMHF-UHFFFAOYSA-N
Popularity 27 references in papers

Physical and Chemical Properties

Top
Molecular Formula C5H11O4P
Molecular Weight 166.11 g/mol
Exact Mass 166.03949583 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.06
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
isopentenyl-P
3-methylbut-3-en-1-yl dihydrogen phosphate
CHEBI:65121
isopentenyl monophosphate
IP8
SCHEMBL545278
CHEMBL342070
3-methylbut-3-enyl dihydrogen phosphate
C20345
Q27133670

2D Structure

Top
2D Structure of Isopentenyl phosphate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4846 48.46%
Caco-2 - 0.5220 52.20%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7159 71.59%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.9519 95.19%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8569 85.69%
BSEP inhibitior - 0.9647 96.47%
P-glycoprotein inhibitior - 0.9722 97.22%
P-glycoprotein substrate - 0.9650 96.50%
CYP3A4 substrate - 0.5643 56.43%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7985 79.85%
CYP3A4 inhibition - 0.8695 86.95%
CYP2C9 inhibition - 0.8238 82.38%
CYP2C19 inhibition - 0.7815 78.15%
CYP2D6 inhibition - 0.8590 85.90%
CYP1A2 inhibition - 0.8200 82.00%
CYP2C8 inhibition - 0.9793 97.93%
CYP inhibitory promiscuity - 0.8621 86.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.5346 53.46%
Eye corrosion + 0.5770 57.70%
Eye irritation + 0.8344 83.44%
Skin irritation - 0.7119 71.19%
Skin corrosion + 0.6470 64.70%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7192 71.92%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7540 75.40%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.8778 87.78%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.7669 76.69%
Acute Oral Toxicity (c) III 0.7024 70.24%
Estrogen receptor binding - 0.8967 89.67%
Androgen receptor binding - 0.7942 79.42%
Thyroid receptor binding - 0.8507 85.07%
Glucocorticoid receptor binding - 0.9504 95.04%
Aromatase binding - 0.9021 90.21%
PPAR gamma - 0.8744 87.44%
Honey bee toxicity + 0.6189 61.89%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9520 95.20%

Targets

Top

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
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 95.91% 94.01%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.80% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.10% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 85.60% 94.73%
CHEMBL2581 P07339 Cathepsin D 81.09% 98.95%

Plants that contains it

Top
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

Top
PubChem 21896400
LOTUS LTS0118906
wikiData Q27133670