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(3S,5R)-5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-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 0956be12-6919-42f9-a83b-a64386fbba39
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name (3S,5R)-5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxoundecyl]-3-(2-oxopropyl)oxolan-2-one
SMILES (Canonical) CCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCC(=O)CCC2CC(C(=O)O2)CC(=O)C)O)O
SMILES (Isomeric) CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@H](CCCCCCCC(=O)CC[C@@H]2C[C@H](C(=O)O2)CC(=O)C)O)O
InChI InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-13-16-19-31(38)33-23-24-34(42-33)32(39)20-17-14-11-12-15-18-29(37)21-22-30-26-28(25-27(2)36)35(40)41-30/h28,30-34,38-39H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+/m1/s1
InChI Key VOXALDFCQMPBNK-CXXXYOACSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O7
Molecular Weight 594.90 g/mol
Exact Mass 594.44955431 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.56
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,5R)-5-[(11S)-11-hydroxy-11-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-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 + 0.8993 89.93%
Caco-2 - 0.8153 81.53%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8018 80.18%
OATP2B1 inhibitior - 0.5622 56.22%
OATP1B1 inhibitior + 0.8776 87.76%
OATP1B3 inhibitior + 0.8971 89.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8329 83.29%
P-glycoprotein inhibitior + 0.6280 62.80%
P-glycoprotein substrate + 0.5758 57.58%
CYP3A4 substrate + 0.6077 60.77%
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 - 0.7021 70.21%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7029 70.29%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8268 82.68%
Skin irritation - 0.6156 61.56%
Skin corrosion - 0.8946 89.46%
Ames mutagenesis - 0.7337 73.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5284 52.84%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5202 52.02%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6897 68.97%
Acute Oral Toxicity (c) III 0.5904 59.04%
Estrogen receptor binding + 0.6220 62.20%
Androgen receptor binding + 0.6270 62.70%
Thyroid receptor binding - 0.7162 71.62%
Glucocorticoid receptor binding - 0.4722 47.22%
Aromatase binding - 0.6290 62.90%
PPAR gamma - 0.5680 56.80%
Honey bee toxicity - 0.9184 91.84%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6542 65.42%
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 97.59% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.46% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.18% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.39% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.22% 85.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.16% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 90.10% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 89.12% 89.63%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.94% 94.66%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.64% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.14% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.05% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.22% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.90% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.84% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.06% 90.08%
CHEMBL340 P08684 Cytochrome P450 3A4 83.82% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.48% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.28% 94.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.97% 95.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.47% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.22% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.04% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.59% 92.88%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.39% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 81.03% 94.73%
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.
There are no matching plants.

Cross-Links

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PubChem 100951083
LOTUS LTS0104067
wikiData Q105290493