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5-[4,11-Dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-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 e87cbff8-5d9d-4dc8-af5b-791d1072fd9f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 5-[4,11-dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(39)33-21-22-34(43-33)32(40)20-14-13-16-28(37)25-29(38)17-15-18-30-24-27(23-26(2)36)35(41)42-30/h27,29-34,38-40H,3-25H2,1-2H3
InChI Key OBQNKCOPZSZGAY-UHFFFAOYSA-N
Popularity 2 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) 130.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.53
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4,11-Dihydroxy-11-[5-(1-hydroxytridecyl)oxolan-2-yl]-6-oxoundecyl]-3-(2-oxopropyl)oxolan-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 + 0.8841 88.41%
Caco-2 - 0.8429 84.29%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7777 77.77%
OATP2B1 inhibitior - 0.5622 56.22%
OATP1B1 inhibitior + 0.8726 87.26%
OATP1B3 inhibitior + 0.8867 88.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6937 69.37%
P-glycoprotein inhibitior + 0.6300 63.00%
P-glycoprotein substrate + 0.6515 65.15%
CYP3A4 substrate + 0.6382 63.82%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8505 85.05%
CYP3A4 inhibition - 0.6211 62.11%
CYP2C9 inhibition - 0.9005 90.05%
CYP2C19 inhibition - 0.8171 81.71%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.8596 85.96%
CYP2C8 inhibition - 0.6044 60.44%
CYP inhibitory promiscuity - 0.9778 97.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6817 68.17%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.8628 86.28%
Skin irritation - 0.5806 58.06%
Skin corrosion - 0.8872 88.72%
Ames mutagenesis - 0.7137 71.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5659 56.59%
skin sensitisation - 0.9257 92.57%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5202 52.02%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.7648 76.48%
Acute Oral Toxicity (c) III 0.4946 49.46%
Estrogen receptor binding + 0.7665 76.65%
Androgen receptor binding + 0.6103 61.03%
Thyroid receptor binding - 0.6606 66.06%
Glucocorticoid receptor binding + 0.5464 54.64%
Aromatase binding + 0.5484 54.84%
PPAR gamma - 0.5473 54.73%
Honey bee toxicity - 0.8852 88.52%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6389 63.89%
Fish aquatic toxicity + 0.9333 93.33%

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 97.91% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.73% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.46% 99.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.34% 94.66%
CHEMBL230 P35354 Cyclooxygenase-2 92.76% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.11% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.01% 85.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.54% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 88.44% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.39% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.22% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.01% 92.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.92% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.28% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.95% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.88% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.58% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.22% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.48% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.53% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 81.84% 94.73%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.39% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.16% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.59% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.52% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.45% 96.47%

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 163027396
LOTUS LTS0227969
wikiData Q105189127