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1,3,4,5-Tetrahydroxypentan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

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 b5272351-3c53-49fe-a129-25c67941a71b
Taxonomy Lipids and lipid-like molecules > Endocannabinoids
IUPAC Name 1,3,4,5-tetrahydroxypentan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
SMILES (Canonical) CCC(C)CC(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)OC(CO)C(C(CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) CCC(C)CC(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(C(C)C=C(C)C(=O)OC(CO)C(C(CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
InChI InChI=1S/C40H70O14/c1-11-20(2)12-21(3)13-26(8)38(54-40-37(50)36(49)35(48)31(19-43)53-40)27(9)15-24(6)32(45)22(4)14-23(5)33(46)25(7)16-28(10)39(51)52-30(18-42)34(47)29(44)17-41/h13-16,20-22,25,27,29-38,40-50H,11-12,17-19H2,1-10H3
InChI Key JFXVPWSIWULGDZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H70O14
Molecular Weight 775.00 g/mol
Exact Mass 774.47655690 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.28
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,3,4,5-Tetrahydroxypentan-2-yl 5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5877 58.77%
Caco-2 - 0.8691 86.91%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7616 76.16%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8818 88.18%
P-glycoprotein inhibitior + 0.6921 69.21%
P-glycoprotein substrate - 0.5487 54.87%
CYP3A4 substrate + 0.6584 65.84%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.8447 84.47%
CYP2C9 inhibition - 0.8938 89.38%
CYP2C19 inhibition - 0.7845 78.45%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.8570 85.70%
CYP2C8 inhibition + 0.4939 49.39%
CYP inhibitory promiscuity - 0.9347 93.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7515 75.15%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9624 96.24%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6913 69.13%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6699 66.99%
skin sensitisation - 0.8742 87.42%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5475 54.75%
Acute Oral Toxicity (c) III 0.6343 63.43%
Estrogen receptor binding + 0.8151 81.51%
Androgen receptor binding + 0.6099 60.99%
Thyroid receptor binding + 0.5382 53.82%
Glucocorticoid receptor binding + 0.6785 67.85%
Aromatase binding + 0.5899 58.99%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.7095 70.95%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.8331 83.31%

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 97.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 94.47% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.00% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.36% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.58% 85.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.30% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.21% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.88% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 88.87% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.79% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.36% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.16% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.97% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.66% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.89% 89.34%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.71% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.49% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.12% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.81% 82.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.66% 99.23%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.49% 86.92%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.11% 100.00%

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 75170558
LOTUS LTS0110251
wikiData Q104169489