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Trans-Murisolinone

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 fdefecab-83c1-4470-bdaf-7222d74f0965
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name (3R,5S)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxydodecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H62O6/c1-3-4-5-6-7-8-12-15-18-21-30(36)32-23-24-33(40-32)31(37)22-19-16-13-10-9-11-14-17-20-29-26-28(25-27(2)35)34(38)39-29/h28-33,36-37H,3-26H2,1-2H3/t28-,29-,30+,31+,32+,33+/m0/s1
InChI Key USFLRIYXFWLSMW-HNTSJLFCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H62O6
Molecular Weight 566.90 g/mol
Exact Mass 566.45463969 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 9.40
Atomic LogP (AlogP) 7.99
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 25

Synonyms

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(3R,5S)-5-((11R)-11-hydroxy-11-((2R,5R)-5-((1R)-1-hydroxydodecyl)oxolan-2-yl)undecyl)-3-(2-oxopropyl)oxolan-2-one
(3R,5S)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxydodecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
RefChem:190660
172489-12-2
CHEMBL501502

2D Structure

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2D Structure of Trans-Murisolinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8993 89.93%
Caco-2 - 0.8207 82.07%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8018 80.18%
OATP2B1 inhibitior - 0.5631 56.31%
OATP1B1 inhibitior + 0.9005 90.05%
OATP1B3 inhibitior + 0.8971 89.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6597 65.97%
P-glycoprotein inhibitior + 0.6057 60.57%
P-glycoprotein substrate + 0.5124 51.24%
CYP3A4 substrate + 0.5892 58.92%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8505 85.05%
CYP3A4 inhibition - 0.6749 67.49%
CYP2C9 inhibition - 0.9079 90.79%
CYP2C19 inhibition - 0.8422 84.22%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.8627 86.27%
CYP2C8 inhibition - 0.7981 79.81%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.7778 77.78%
Skin irritation - 0.6156 61.56%
Skin corrosion - 0.8946 89.46%
Ames mutagenesis - 0.8137 81.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5287 52.87%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5211 52.11%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5202 52.02%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7611 76.11%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding + 0.6509 65.09%
Androgen receptor binding + 0.6272 62.72%
Thyroid receptor binding - 0.6967 69.67%
Glucocorticoid receptor binding - 0.5202 52.02%
Aromatase binding - 0.5767 57.67%
PPAR gamma - 0.5258 52.58%
Honey bee toxicity - 0.9419 94.19%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6328 63.28%
Fish aquatic toxicity + 0.9400 94.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.44% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.48% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.45% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.30% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.60% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.65% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.40% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 87.01% 89.63%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.44% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.22% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.89% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.07% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.88% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.67% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.44% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.58% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.56% 91.19%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.24% 85.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.85% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.39% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.28% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.73% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.60% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 80.60% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.45% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.40% 92.08%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.34% 97.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.13% 95.00%

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.
Asimina triloba

Cross-Links

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PubChem 44559891
LOTUS LTS0141242
wikiData Q105278181