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[3-[[4-[2,3-Di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

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 9271018d-7105-4ce0-8f7d-f8736c4bb943
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [3-[[4-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI InChI=1S/C74H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-71(76)84-64-69(90-73(78)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)66-88-92(80,81)86-62-61-68(75)63-87-93(82,83)89-67-70(91-74(79)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)65-85-72(77)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h68-70,75H,5-67H2,1-4H3,(H,80,81)(H,82,83)
InChI Key YATSNUBEGRTJAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C74H144O17P2
Molecular Weight 1367.90 g/mol
Exact Mass 1366.98787712 g/mol
Topological Polar Surface Area (TPSA) 237.00 Ų
XlogP 26.50
Atomic LogP (AlogP) 21.84
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 75

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[4-[2,3-Di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6505 65.05%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8012 80.12%
OATP2B1 inhibitior - 0.5694 56.94%
OATP1B1 inhibitior + 0.8994 89.94%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9672 96.72%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate - 0.6137 61.37%
CYP3A4 substrate + 0.5987 59.87%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.8037 80.37%
CYP2C9 inhibition - 0.8677 86.77%
CYP2C19 inhibition - 0.8204 82.04%
CYP2D6 inhibition - 0.9102 91.02%
CYP1A2 inhibition - 0.8610 86.10%
CYP2C8 inhibition - 0.7610 76.10%
CYP inhibitory promiscuity - 0.9589 95.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.6293 62.93%
Eye corrosion - 0.5667 56.67%
Eye irritation - 0.8948 89.48%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.5577 55.77%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6727 67.27%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8294 82.94%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.6028 60.28%
Acute Oral Toxicity (c) III 0.4897 48.97%
Estrogen receptor binding + 0.8028 80.28%
Androgen receptor binding - 0.6174 61.74%
Thyroid receptor binding + 0.5219 52.19%
Glucocorticoid receptor binding + 0.6462 64.62%
Aromatase binding + 0.6143 61.43%
PPAR gamma + 0.6998 69.98%
Honey bee toxicity - 0.8192 81.92%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6178 61.78%
Fish aquatic toxicity + 0.9563 95.63%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 99.52% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.83% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.54% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.28% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.14% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.16% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 91.61% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 91.07% 92.50%
CHEMBL1907 P15144 Aminopeptidase N 90.75% 93.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.40% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.33% 91.81%
CHEMBL2885 P07451 Carbonic anhydrase III 87.32% 87.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.91% 92.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.43% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.33% 96.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.65% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 84.20% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 81.83% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.23% 90.71%
CHEMBL240 Q12809 HERG 81.10% 89.76%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.91% 96.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.78% 94.01%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.61% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.59% 97.21%
CHEMBL221 P23219 Cyclooxygenase-1 80.53% 90.17%
CHEMBL4333 P21453 Sphingosine 1-phosphate receptor Edg-1 80.13% 96.99%

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.
Ruta graveolens

Cross-Links

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PubChem 644276
LOTUS LTS0168577
wikiData Q105345580