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3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-hydroxy-5-methylfuran-2-one

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 d25372c5-29f7-4aba-be37-faa519d53683
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-hydroxy-5-methylfuran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H64O9/c1-3-4-5-6-7-8-9-10-11-15-18-30(38)31(39)20-21-32(40)33-22-19-29(43-33)24-28(37)17-14-12-13-16-27(36)23-26-25-35(2,42)44-34(26)41/h25,27-33,36-40,42H,3-24H2,1-2H3/t27-,28-,29+,30?,31?,32+,33+,35?/m1/s1
InChI Key MHJXLYRROIIMQN-FUWXCHBMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H64O9
Molecular Weight 628.90 g/mol
Exact Mass 628.45503361 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.35
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2R,8R)-2,8-dihydroxy-9-[(2S,5S)-5-[(1S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-5-hydroxy-5-methylfuran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8996 89.96%
Caco-2 - 0.8545 85.45%
Blood Brain Barrier + 0.5605 56.05%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7262 72.62%
OATP2B1 inhibitior - 0.5665 56.65%
OATP1B1 inhibitior + 0.8861 88.61%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.4705 47.05%
P-glycoprotein inhibitior - 0.4365 43.65%
P-glycoprotein substrate - 0.5485 54.85%
CYP3A4 substrate + 0.6639 66.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8577 85.77%
CYP3A4 inhibition - 0.5913 59.13%
CYP2C9 inhibition - 0.8369 83.69%
CYP2C19 inhibition - 0.6159 61.59%
CYP2D6 inhibition - 0.9217 92.17%
CYP1A2 inhibition - 0.7561 75.61%
CYP2C8 inhibition - 0.6661 66.61%
CYP inhibitory promiscuity - 0.9367 93.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5706 57.06%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9141 91.41%
Skin irritation + 0.5125 51.25%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.7420 74.20%
Human Ether-a-go-go-Related Gene inhibition - 0.3632 36.32%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.5468 54.68%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7435 74.35%
Acute Oral Toxicity (c) III 0.4037 40.37%
Estrogen receptor binding + 0.7315 73.15%
Androgen receptor binding + 0.5321 53.21%
Thyroid receptor binding - 0.6405 64.05%
Glucocorticoid receptor binding - 0.5756 57.56%
Aromatase binding + 0.5790 57.90%
PPAR gamma - 0.5340 53.40%
Honey bee toxicity - 0.9216 92.16%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6773 67.73%
Fish aquatic toxicity + 0.9719 97.19%

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 99.20% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.29% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.58% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 91.10% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.09% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.41% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.11% 92.86%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.86% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.78% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.36% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 87.80% 89.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.94% 98.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.40% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.39% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.95% 92.88%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.72% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.51% 97.14%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.83% 92.08%
CHEMBL299 P17252 Protein kinase C alpha 83.69% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.49% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.24% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.01% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.68% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.93% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.93% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.25% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.88% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.63% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.26% 99.23%

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.
Goniothalamus gardneri

Cross-Links

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PubChem 101942852
LOTUS LTS0019603
wikiData Q105163845