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3-[2,15-Dihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]-8-oxopentadecyl]-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 d13a3772-158c-459b-ab78-6b49bac7c05a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 3-[2,15-dihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]-8-oxopentadecyl]-5-hydroxy-5-methylfuran-2-one
SMILES (Canonical) CCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCCCC(CC2=CC(OC2=O)(C)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCC(C1CCC(O1)C(CCCCCCC(=O)CCCCCC(CC2=CC(OC2=O)(C)O)O)O)O
InChI InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-16-21-30(38)32-23-24-33(42-32)31(39)22-17-11-10-13-18-28(36)19-14-12-15-20-29(37)25-27-26-35(2,41)43-34(27)40/h26,29-33,37-39,41H,3-25H2,1-2H3
InChI Key DOHQJUGHOFYBLF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O8
Molecular Weight 610.90 g/mol
Exact Mass 610.44446893 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.59
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[2,15-Dihydroxy-15-[5-(1-hydroxyundecyl)oxolan-2-yl]-8-oxopentadecyl]-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 + 0.9232 92.32%
Caco-2 - 0.8147 81.47%
Blood Brain Barrier + 0.6355 63.55%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7411 74.11%
OATP2B1 inhibitior - 0.5645 56.45%
OATP1B1 inhibitior + 0.8727 87.27%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7070 70.70%
BSEP inhibitior + 0.7618 76.18%
P-glycoprotein inhibitior + 0.6474 64.74%
P-glycoprotein substrate - 0.5908 59.08%
CYP3A4 substrate + 0.6393 63.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition + 0.5117 51.17%
CYP2C9 inhibition - 0.8615 86.15%
CYP2C19 inhibition - 0.7173 71.73%
CYP2D6 inhibition - 0.9221 92.21%
CYP1A2 inhibition - 0.8193 81.93%
CYP2C8 inhibition - 0.7352 73.52%
CYP inhibitory promiscuity - 0.9456 94.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5455 54.55%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8907 89.07%
Skin irritation + 0.5397 53.97%
Skin corrosion - 0.9078 90.78%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4379 43.79%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6037 60.37%
skin sensitisation - 0.8733 87.33%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6943 69.43%
Acute Oral Toxicity (c) II 0.3767 37.67%
Estrogen receptor binding + 0.8196 81.96%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.6158 61.58%
Glucocorticoid receptor binding - 0.4827 48.27%
Aromatase binding + 0.5309 53.09%
PPAR gamma - 0.4928 49.28%
Honey bee toxicity - 0.9390 93.90%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6585 65.85%
Fish aquatic toxicity + 0.9783 97.83%

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 99.03% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.96% 97.25%
CHEMBL230 P35354 Cyclooxygenase-2 96.86% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.44% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.86% 95.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.62% 82.69%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.69% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.57% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.74% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.02% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.88% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 86.14% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.59% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.18% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.01% 92.88%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.53% 98.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.40% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.11% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.01% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 82.76% 94.73%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.67% 94.66%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.03% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.82% 91.81%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.15% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.81% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.39% 97.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.29% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.09% 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 montana

Cross-Links

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PubChem 85193164
LOTUS LTS0106653
wikiData Q104985993