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[(2R)-2,3-dihydroxypropyl] 2-[(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azoniatricyclo[5.4.0.03,8]undecan-5-yl]ethyl 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 c6f1e2c6-6faf-4617-9baa-bfa84e406f2c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(2R)-2,3-dihydroxypropyl] 2-[(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azoniatricyclo[5.4.0.03,8]undecan-5-yl]ethyl phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H36NO6P/c1-13(2)16-5-6-20(4)14(3)17-9-21(10-18(20)19(16)17)7-8-26-28(24,25)27-12-15(23)11-22/h13,15-19,22-23H,3,5-12H2,1-2,4H3,(H,24,25)/t15-,16-,17+,18+,19-,20+/m1/s1
InChI Key FMUUEXPZVSOMDJ-JWLCQNFESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H36NO6P
Molecular Weight 417.50 g/mol
Exact Mass 417.22802487 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R)-2,3-dihydroxypropyl] 2-[(1R,3R,7S,8R,9R)-1-methyl-2-methylidene-9-propan-2-yl-5-azoniatricyclo[5.4.0.03,8]undecan-5-yl]ethyl phosphate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5897 58.97%
Caco-2 - 0.7089 70.89%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5261 52.61%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8833 88.33%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8643 86.43%
P-glycoprotein inhibitior - 0.6348 63.48%
P-glycoprotein substrate - 0.5626 56.26%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7571 75.71%
CYP3A4 inhibition - 0.6312 63.12%
CYP2C9 inhibition - 0.7673 76.73%
CYP2C19 inhibition - 0.7383 73.83%
CYP2D6 inhibition - 0.8571 85.71%
CYP1A2 inhibition - 0.8076 80.76%
CYP2C8 inhibition - 0.5655 56.55%
CYP inhibitory promiscuity - 0.9512 95.12%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5579 55.79%
Eye corrosion - 0.9732 97.32%
Eye irritation - 0.9475 94.75%
Skin irritation - 0.7540 75.40%
Skin corrosion - 0.9054 90.54%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4875 48.75%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5308 53.08%
skin sensitisation - 0.8110 81.10%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6701 67.01%
Acute Oral Toxicity (c) III 0.5821 58.21%
Estrogen receptor binding + 0.7094 70.94%
Androgen receptor binding + 0.7299 72.99%
Thyroid receptor binding + 0.5964 59.64%
Glucocorticoid receptor binding + 0.7662 76.62%
Aromatase binding - 0.5000 50.00%
PPAR gamma - 0.5062 50.62%
Honey bee toxicity - 0.6254 62.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6750 67.50%
Fish aquatic toxicity + 0.8939 89.39%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.62% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.71% 97.29%
CHEMBL2581 P07339 Cathepsin D 92.28% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 91.72% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.59% 96.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.46% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.09% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.90% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.21% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.23% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.01% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.83% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.54% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.29% 93.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.27% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.47% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.68% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.59% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.52% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.30% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.04% 91.03%

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 51693449
LOTUS LTS0242971
wikiData Q104998067