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(2S)-4-[(2R,8S)-2,8-dihydroxy-9-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-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 cf99f7ac-4ec8-4814-ae3f-868ee1156323
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name (2S)-4-[(2R,8S)-2,8-dihydroxy-9-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
SMILES (Canonical) CCCCCCCCCCCCC(C1CCC(O1)C2CCC(O2)CC(CCCCCC(CC3=CC(OC3=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]2CC[C@H](O2)C[C@H](CCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O
InChI InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-18-31(38)32-21-22-34(42-32)33-20-19-30(41-33)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)40-35(27)39/h23,26,28-34,36-38H,3-22,24-25H2,1-2H3/t26-,28+,29-,30-,31-,32-,33+,34+/m0/s1
InChI Key AAJKTJJGBYWRHK-GJCPBGCDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O7
Molecular Weight 594.90 g/mol
Exact Mass 594.44955431 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 8.40
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-4-[(2R,8S)-2,8-dihydroxy-9-[(2S,5R)-5-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 - 0.8404 84.04%
Blood Brain Barrier + 0.5355 53.55%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7513 75.13%
OATP2B1 inhibitior - 0.5667 56.67%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5558 55.58%
P-glycoprotein inhibitior + 0.5826 58.26%
P-glycoprotein substrate - 0.5263 52.63%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.7223 72.23%
CYP2C9 inhibition - 0.8595 85.95%
CYP2C19 inhibition - 0.6191 61.91%
CYP2D6 inhibition - 0.9166 91.66%
CYP1A2 inhibition - 0.7907 79.07%
CYP2C8 inhibition - 0.5925 59.25%
CYP inhibitory promiscuity - 0.8279 82.79%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5759 57.59%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8811 88.11%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.7720 77.20%
Human Ether-a-go-go-Related Gene inhibition - 0.5358 53.58%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.5147 51.47%
skin sensitisation - 0.8599 85.99%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.8646 86.46%
Acute Oral Toxicity (c) II 0.3817 38.17%
Estrogen receptor binding + 0.6871 68.71%
Androgen receptor binding + 0.5475 54.75%
Thyroid receptor binding - 0.6663 66.63%
Glucocorticoid receptor binding - 0.6004 60.04%
Aromatase binding + 0.5805 58.05%
PPAR gamma - 0.5125 51.25%
Honey bee toxicity - 0.9102 91.02%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6303 63.03%
Fish aquatic toxicity + 0.9754 97.54%

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 96.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.71% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 92.53% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.76% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.81% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.53% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.54% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.32% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.84% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.82% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.35% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.87% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.57% 92.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.52% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.80% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.70% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.68% 99.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.45% 80.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.08% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.02% 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.
Annona mucosa

Cross-Links

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PubChem 154497371
LOTUS LTS0111592
wikiData Q104949309