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(2Z,6Z,10S)-7-(hydroxymethyl)-10-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyldeca-2,6-diene-1,10-diol

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 c3a686ae-e932-43e9-ae0c-1f5c6f65aa08
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2Z,6Z,10S)-7-(hydroxymethyl)-10-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyldeca-2,6-diene-1,10-diol
SMILES (Canonical) CC(=CCO)CCC=C(CCC(C1(CCC(O1)C(C)(C)O)C)O)CO
SMILES (Isomeric) C/C(=C/CO)/CC/C=C(/CC[C@@H]([C@]1(CC[C@H](O1)C(C)(C)O)C)O)\CO
InChI InChI=1S/C20H36O5/c1-15(11-13-21)6-5-7-16(14-22)8-9-17(23)20(4)12-10-18(25-20)19(2,3)24/h7,11,17-18,21-24H,5-6,8-10,12-14H2,1-4H3/b15-11-,16-7-/t17-,18-,20+/m0/s1
InChI Key RXGMJLUUKIBYON-KCZBKDHJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H36O5
Molecular Weight 356.50 g/mol
Exact Mass 356.25627424 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2Z,6Z,10S)-7-(hydroxymethyl)-10-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methyldeca-2,6-diene-1,10-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9383 93.83%
Caco-2 + 0.5191 51.91%
Blood Brain Barrier + 0.6385 63.85%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5563 55.63%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8955 89.55%
OATP1B3 inhibitior + 0.9531 95.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5791 57.91%
BSEP inhibitior - 0.8011 80.11%
P-glycoprotein inhibitior - 0.7586 75.86%
P-glycoprotein substrate - 0.6591 65.91%
CYP3A4 substrate + 0.6516 65.16%
CYP2C9 substrate - 0.8125 81.25%
CYP2D6 substrate - 0.7681 76.81%
CYP3A4 inhibition - 0.7458 74.58%
CYP2C9 inhibition - 0.8020 80.20%
CYP2C19 inhibition - 0.8077 80.77%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition - 0.8687 86.87%
CYP2C8 inhibition - 0.7859 78.59%
CYP inhibitory promiscuity - 0.8338 83.38%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8428 84.28%
Carcinogenicity (trinary) Non-required 0.5986 59.86%
Eye corrosion - 0.9714 97.14%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.6991 69.91%
Skin corrosion - 0.9542 95.42%
Ames mutagenesis - 0.6670 66.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4640 46.40%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.6612 66.12%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.6331 63.31%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.6595 65.95%
Androgen receptor binding - 0.6443 64.43%
Thyroid receptor binding + 0.7023 70.23%
Glucocorticoid receptor binding + 0.6673 66.73%
Aromatase binding + 0.7299 72.99%
PPAR gamma + 0.5842 58.42%
Honey bee toxicity - 0.7643 76.43%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.7291 72.91%

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 98.47% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.63% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.68% 96.61%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.70% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.64% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.51% 93.56%
CHEMBL2581 P07339 Cathepsin D 87.90% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.89% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.74% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 86.71% 94.73%
CHEMBL233 P35372 Mu opioid receptor 86.19% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.16% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.39% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.19% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.66% 92.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.00% 97.29%
CHEMBL1937 Q92769 Histone deacetylase 2 81.96% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.62% 93.04%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.35% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.10% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.56% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.44% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.35% 96.90%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.26% 92.78%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.18% 97.47%

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.
Liatris elegans

Cross-Links

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PubChem 163072011
LOTUS LTS0118415
wikiData Q105247015