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[(2S,3R,4S,5S,6R,7R,8R)-5,6,7-trihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl] (4R)-4-hydroxydec-2-enoate

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 1ba29ac4-ad87-4070-b1da-806f418fb465
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name [(2S,3R,4S,5S,6R,7R,8R)-5,6,7-trihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl] (4R)-4-hydroxydec-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H38O8/c1-6-7-8-9-10-16(23)11-12-17(24)30-18-13(2)19(25)22(5,28)20(26)14(3)21(27)29-15(18)4/h11-16,18-20,23,25-26,28H,6-10H2,1-5H3/t13-,14-,15+,16-,18-,19+,20-,22-/m1/s1
InChI Key IOPKEIRLUYIXEC-XNOBZFEZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C22H38O8
Molecular Weight 430.50 g/mol
Exact Mass 430.25666817 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R,7R,8R)-5,6,7-trihydroxy-2,4,6,8-tetramethyl-9-oxooxonan-3-yl] (4R)-4-hydroxydec-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8511 85.11%
Caco-2 - 0.7879 78.79%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.7001 70.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.8812 88.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7894 78.94%
P-glycoprotein inhibitior - 0.5691 56.91%
P-glycoprotein substrate - 0.5237 52.37%
CYP3A4 substrate + 0.6563 65.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9078 90.78%
CYP3A4 inhibition + 0.7233 72.33%
CYP2C9 inhibition - 0.8131 81.31%
CYP2C19 inhibition - 0.5851 58.51%
CYP2D6 inhibition - 0.9463 94.63%
CYP1A2 inhibition - 0.7137 71.37%
CYP2C8 inhibition - 0.7198 71.98%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.7244 72.44%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9657 96.57%
Skin irritation - 0.5461 54.61%
Skin corrosion - 0.9348 93.48%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4618 46.18%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6270 62.70%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7739 77.39%
Acute Oral Toxicity (c) III 0.4019 40.19%
Estrogen receptor binding + 0.5666 56.66%
Androgen receptor binding - 0.5082 50.82%
Thyroid receptor binding - 0.5975 59.75%
Glucocorticoid receptor binding + 0.6942 69.42%
Aromatase binding + 0.5465 54.65%
PPAR gamma - 0.5877 58.77%
Honey bee toxicity - 0.8222 82.22%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6893 68.93%
Fish aquatic toxicity + 0.9688 96.88%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.50% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.98% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.72% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.82% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 91.22% 98.03%
CHEMBL221 P23219 Cyclooxygenase-1 90.30% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.40% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.62% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.97% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.25% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.98% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.24% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.19% 91.19%
CHEMBL2996 Q05655 Protein kinase C delta 85.24% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.39% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 84.24% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.92% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.52% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.73% 85.94%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.60% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.27% 89.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.90% 92.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.81% 82.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.41% 94.80%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.39% 89.34%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.16% 91.81%

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 162990412
LOTUS LTS0068872
wikiData Q105116816