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(3R,5S)-5-[(6R,11S)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-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 cd9f7b89-af10-4d03-b085-cfbbcba45048
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name (3R,5S)-5-[(6R,11S)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
SMILES (Canonical) CCCCCCCCCCCCC(C1CCC(O1)C(CCCCC(CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H](CCCC[C@@H](CCCCC[C@H]2C[C@@H](C(=O)O2)CC(=O)C)O)O)O
InChI InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(37)18-13-12-14-20-30-26-28(25-27(2)36)35(40)41-30/h28-34,37-39H,3-26H2,1-2H3/t28-,29+,30-,31+,32-,33+,34+/m0/s1
InChI Key DGQPZGGOYKKJLX-LCCONEIASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H64O7
Molecular Weight 596.90 g/mol
Exact Mass 596.46520438 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.35
H-Bond Acceptor 7
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 (3R,5S)-5-[(6R,11S)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-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 + 0.8993 89.93%
Caco-2 - 0.8350 83.50%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8018 80.18%
OATP2B1 inhibitior - 0.5600 56.00%
OATP1B1 inhibitior + 0.8958 89.58%
OATP1B3 inhibitior + 0.8971 89.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6320 63.20%
P-glycoprotein inhibitior + 0.6019 60.19%
P-glycoprotein substrate + 0.5694 56.94%
CYP3A4 substrate + 0.6011 60.11%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8505 85.05%
CYP3A4 inhibition - 0.6749 67.49%
CYP2C9 inhibition - 0.9079 90.79%
CYP2C19 inhibition - 0.8422 84.22%
CYP2D6 inhibition - 0.9359 93.59%
CYP1A2 inhibition - 0.8627 86.27%
CYP2C8 inhibition - 0.7512 75.12%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8334 83.34%
Skin irritation - 0.6156 61.56%
Skin corrosion - 0.8946 89.46%
Ames mutagenesis - 0.8037 80.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5149 51.49%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5211 52.11%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5202 52.02%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7823 78.23%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding + 0.6628 66.28%
Androgen receptor binding + 0.6368 63.68%
Thyroid receptor binding - 0.6886 68.86%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5676 56.76%
PPAR gamma - 0.5104 51.04%
Honey bee toxicity - 0.9338 93.38%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6228 62.28%
Fish aquatic toxicity + 0.9400 94.00%

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 97.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.23% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.81% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.31% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.44% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.28% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 87.87% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.22% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.89% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.80% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.88% 95.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.50% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 84.38% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 84.27% 92.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.83% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.77% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.56% 91.19%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.24% 85.94%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.10% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.80% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.28% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.73% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.69% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.77% 95.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.45% 95.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.40% 92.08%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.34% 97.50%

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 densicoma

Cross-Links

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PubChem 163026318
LOTUS LTS0215050
wikiData Q104979106