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9-Oxoasimicinone

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 4dff54fe-07b3-4c6a-9c9d-9b6fcd391632
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 5-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
SMILES (Canonical) CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCC(=O)CCCCC3CC(C(=O)O3)CC(=O)C)O)O
SMILES (Isomeric) CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCC(=O)CCCCC3CC(C(=O)O3)CC(=O)C)O)O
InChI InChI=1S/C37H64O8/c1-3-4-5-6-7-8-9-12-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-13-10-11-16-29(39)17-14-15-18-30-26-28(25-27(2)38)37(42)43-30/h28,30-36,40-41H,3-26H2,1-2H3
InChI Key RAOZBXBUMCJFNW-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H64O8
Molecular Weight 636.90 g/mol
Exact Mass 636.46011900 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 7.33
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 25

Synonyms

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CHEBI:191470
5-[11-hydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]-5-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one

2D Structure

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2D Structure of 9-Oxoasimicinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9255 92.55%
Caco-2 - 0.8302 83.02%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8280 82.80%
OATP2B1 inhibitior - 0.5592 55.92%
OATP1B1 inhibitior + 0.8769 87.69%
OATP1B3 inhibitior + 0.8869 88.69%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7792 77.92%
P-glycoprotein inhibitior + 0.6820 68.20%
P-glycoprotein substrate + 0.6368 63.68%
CYP3A4 substrate + 0.6362 63.62%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8505 85.05%
CYP3A4 inhibition - 0.7396 73.96%
CYP2C9 inhibition - 0.8891 88.91%
CYP2C19 inhibition - 0.8418 84.18%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.8500 85.00%
CYP2C8 inhibition - 0.5831 58.31%
CYP inhibitory promiscuity - 0.9621 96.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6971 69.71%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.8394 83.94%
Skin irritation - 0.6506 65.06%
Skin corrosion - 0.9052 90.52%
Ames mutagenesis - 0.8337 83.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4887 48.87%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5711 57.11%
skin sensitisation - 0.9027 90.27%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5535 55.35%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7789 77.89%
Acute Oral Toxicity (c) III 0.5296 52.96%
Estrogen receptor binding + 0.8012 80.12%
Androgen receptor binding + 0.6195 61.95%
Thyroid receptor binding - 0.6867 68.67%
Glucocorticoid receptor binding - 0.4935 49.35%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.5426 54.26%
Honey bee toxicity - 0.8935 89.35%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6642 66.42%
Fish aquatic toxicity + 0.9533 95.33%

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 97.87% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.57% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.90% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.52% 85.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.34% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.97% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 89.85% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 89.45% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.41% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.55% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.39% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.66% 99.23%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.04% 94.66%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.47% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.60% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.42% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.04% 98.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.80% 92.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.79% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.62% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.51% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 83.24% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 83.13% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.80% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.54% 93.56%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.06% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.06% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.87% 89.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.73% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 81.73% 98.03%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.27% 96.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.89% 80.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.52% 95.89%

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 squamosa

Cross-Links

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PubChem 85143314
LOTUS LTS0236942
wikiData Q105232771