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4-Hydroxy-3-[13-hydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-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 661d055c-0e8d-4921-9be4-ea8cdcbf96e7
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 4-hydroxy-3-[13-hydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one
SMILES (Canonical) CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3C(C(OC3=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3C(C(OC3=O)C)O)O)O
InChI InChI=1S/C37H68O7/c1-3-4-5-6-7-13-16-19-22-30(38)32-24-26-34(43-32)35-27-25-33(44-35)31(39)23-20-17-14-11-9-8-10-12-15-18-21-29-36(40)28(2)42-37(29)41/h28-36,38-40H,3-27H2,1-2H3
InChI Key FTTBSOBXDJECAA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H68O7
Molecular Weight 624.90 g/mol
Exact Mass 624.49650450 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 10.40
Atomic LogP (AlogP) 7.94
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-3-[13-hydroxy-13-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-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 + 0.9412 94.12%
Caco-2 - 0.8203 82.03%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7700 77.00%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.8913 89.13%
OATP1B3 inhibitior + 0.8894 88.94%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6596 65.96%
P-glycoprotein inhibitior + 0.6193 61.93%
P-glycoprotein substrate - 0.5626 56.26%
CYP3A4 substrate + 0.5880 58.80%
CYP2C9 substrate - 0.5918 59.18%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.7574 75.74%
CYP2C9 inhibition - 0.8669 86.69%
CYP2C19 inhibition - 0.7745 77.45%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8287 82.87%
CYP2C8 inhibition - 0.8330 83.30%
CYP inhibitory promiscuity - 0.9285 92.85%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6702 67.02%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8423 84.23%
Skin irritation - 0.6074 60.74%
Skin corrosion - 0.9047 90.47%
Ames mutagenesis - 0.8337 83.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4432 44.32%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6199 61.99%
skin sensitisation - 0.8952 89.52%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5535 55.35%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7720 77.20%
Acute Oral Toxicity (c) III 0.4283 42.83%
Estrogen receptor binding + 0.7853 78.53%
Androgen receptor binding + 0.6126 61.26%
Thyroid receptor binding - 0.5980 59.80%
Glucocorticoid receptor binding - 0.5956 59.56%
Aromatase binding + 0.5704 57.04%
PPAR gamma + 0.5555 55.55%
Honey bee toxicity - 0.9337 93.37%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6418 64.18%
Fish aquatic toxicity + 0.9236 92.36%

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 95.99% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.36% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 90.93% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.61% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.56% 85.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.52% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.43% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.97% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 87.69% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.12% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.66% 92.86%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.01% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.67% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.38% 90.71%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.33% 91.81%
CHEMBL5255 O00206 Toll-like receptor 4 82.69% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.48% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.00% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.95% 90.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.62% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.37% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.18% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.91% 98.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.75% 92.08%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.57% 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.
Annona macroprophyllata

Cross-Links

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PubChem 72964174
LOTUS LTS0252208
wikiData Q105001286