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[(3R,4S,5S,6R,7R,8R)-5,6,7-trihydroxy-2,2,4,6,8-pentamethyl-9-oxooxonan-3-yl] (E,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 a77e610b-940f-4b31-aba8-e7183deb810e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name [(3R,4S,5S,6R,7R,8R)-5,6,7-trihydroxy-2,2,4,6,8-pentamethyl-9-oxooxonan-3-yl] (E,4R)-4-hydroxydec-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H40O8/c1-7-8-9-10-11-16(24)12-13-17(25)30-20-14(2)18(26)23(6,29)19(27)15(3)21(28)31-22(20,4)5/h12-16,18-20,24,26-27,29H,7-11H2,1-6H3/b13-12+/t14-,15+,16+,18-,19+,20+,23+/m0/s1
InChI Key SARSXWQMUBQWIQ-BHWWHTCGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H40O8
Molecular Weight 444.60 g/mol
Exact Mass 444.27231823 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.87
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 [(3R,4S,5S,6R,7R,8R)-5,6,7-trihydroxy-2,2,4,6,8-pentamethyl-9-oxooxonan-3-yl] (E,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 + 0.8922 89.22%
Caco-2 - 0.7426 74.26%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8857 88.57%
Subcellular localzation Mitochondria 0.7342 73.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.8797 87.97%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7820 78.20%
P-glycoprotein inhibitior - 0.5363 53.63%
P-glycoprotein substrate - 0.5425 54.25%
CYP3A4 substrate + 0.6544 65.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9078 90.78%
CYP3A4 inhibition + 0.7973 79.73%
CYP2C9 inhibition - 0.7525 75.25%
CYP2C19 inhibition - 0.6053 60.53%
CYP2D6 inhibition - 0.9451 94.51%
CYP1A2 inhibition - 0.7448 74.48%
CYP2C8 inhibition - 0.6072 60.72%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.7245 72.45%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9613 96.13%
Skin irritation - 0.5879 58.79%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3918 39.18%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5551 55.51%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6159 61.59%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6272 62.72%
Acute Oral Toxicity (c) III 0.4268 42.68%
Estrogen receptor binding + 0.6413 64.13%
Androgen receptor binding + 0.5769 57.69%
Thyroid receptor binding - 0.5647 56.47%
Glucocorticoid receptor binding + 0.7438 74.38%
Aromatase binding + 0.6321 63.21%
PPAR gamma - 0.5722 57.22%
Honey bee toxicity - 0.8539 85.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5968 59.68%
Fish aquatic toxicity + 0.9775 97.75%

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
CHEMBL2581 P07339 Cathepsin D 98.10% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.37% 97.25%
CHEMBL299 P17252 Protein kinase C alpha 94.82% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.67% 99.17%
CHEMBL2996 Q05655 Protein kinase C delta 93.42% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 89.91% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 89.68% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.42% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.03% 97.29%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.30% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.05% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.73% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.24% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.55% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.15% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.10% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 84.95% 85.94%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.91% 95.50%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.32% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.01% 92.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.37% 91.81%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.45% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.88% 92.86%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.66% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.54% 89.00%

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 162859419
LOTUS LTS0269286
wikiData Q105249071