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[8,13-Dihydroxy-1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecan-2-yl] acetate

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 dc52f5bd-48c5-49bf-8a16-376aee01a76a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name [8,13-dihydroxy-1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecan-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H66O9/c1-4-5-6-7-8-9-10-11-12-16-22-32(40)34-24-25-35(45-34)33(41)23-18-17-20-30(39)19-14-13-15-21-31(44-28(2)38)26-29-27-37(3,43)46-36(29)42/h27,30-35,39-41,43H,4-26H2,1-3H3
InChI Key MULMKVZTRRCCJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H66O9
Molecular Weight 654.90 g/mol
Exact Mass 654.47068368 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 6.95
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8,13-Dihydroxy-1-(5-hydroxy-5-methyl-2-oxofuran-3-yl)-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecan-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9319 93.19%
Caco-2 - 0.8338 83.38%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7187 71.87%
OATP2B1 inhibitior - 0.5648 56.48%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior + 0.8997 89.97%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8910 89.10%
P-glycoprotein inhibitior + 0.6695 66.95%
P-glycoprotein substrate - 0.5653 56.53%
CYP3A4 substrate + 0.6765 67.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition + 0.6851 68.51%
CYP2C9 inhibition - 0.7610 76.10%
CYP2C19 inhibition - 0.5461 54.61%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition - 0.7533 75.33%
CYP2C8 inhibition - 0.6193 61.93%
CYP inhibitory promiscuity - 0.8981 89.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5691 56.91%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9046 90.46%
Skin irritation + 0.5262 52.62%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6737 67.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4115 41.15%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6539 65.39%
skin sensitisation - 0.8932 89.32%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.8340 83.40%
Acute Oral Toxicity (c) II 0.3739 37.39%
Estrogen receptor binding + 0.6809 68.09%
Androgen receptor binding + 0.5367 53.67%
Thyroid receptor binding - 0.6601 66.01%
Glucocorticoid receptor binding - 0.4757 47.57%
Aromatase binding + 0.5509 55.09%
PPAR gamma - 0.5234 52.34%
Honey bee toxicity - 0.9005 90.05%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6613 66.13%
Fish aquatic toxicity + 0.9800 98.00%

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 99.08% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.99% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.32% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 92.84% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.14% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.39% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.79% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.36% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.31% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.65% 97.09%
CHEMBL240 Q12809 HERG 85.05% 89.76%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.69% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.01% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.75% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.54% 92.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.25% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.21% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 82.99% 94.73%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.68% 83.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.75% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.33% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.23% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.14% 91.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.66% 98.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.62% 91.81%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.58% 99.23%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.46% 94.80%

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 75069309
LOTUS LTS0045171
wikiData Q105172522