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[(3S,4S,5R,8S,10R,12S,15E,20R,22S)-10,12-diacetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,20-dihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate

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 f2999cc9-442b-4518-b6d1-a11fce384732
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(3S,4S,5R,8S,10R,12S,15E,20R,22S)-10,12-diacetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,20-dihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H72O13/c1-11-14-36(52-31(7)44)21-27(3)22-40(49)29(5)41-23-35(48)16-13-12-15-26(2)17-19-37(53-32(8)45)24-39(55-34(10)47)25-38(54-33(9)46)20-18-28(4)42(50)30(6)43(51)56-41/h15,22,28-30,35-42,48-50H,11-14,16-21,23-25H2,1-10H3/b26-15+,27-22+/t28-,29-,30+,35-,36-,37+,38+,39+,40-,41+,42+/m1/s1
InChI Key OBQOVDOZMKANJO-YGWGWWSCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H72O13
Molecular Weight 797.00 g/mol
Exact Mass 796.49729235 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.61
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S,5R,8S,10R,12S,15E,20R,22S)-10,12-diacetyloxy-22-[(E,2R,3R,7R)-7-acetyloxy-3-hydroxy-5-methyldec-4-en-2-yl]-4,20-dihydroxy-3,5,15-trimethyl-2-oxo-1-oxacyclodocos-15-en-8-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9599 95.99%
Caco-2 - 0.8515 85.15%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7674 76.74%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8634 86.34%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7882 78.82%
P-glycoprotein substrate + 0.6716 67.16%
CYP3A4 substrate + 0.7088 70.88%
CYP2C9 substrate - 0.8265 82.65%
CYP2D6 substrate - 0.8716 87.16%
CYP3A4 inhibition + 0.7546 75.46%
CYP2C9 inhibition - 0.8807 88.07%
CYP2C19 inhibition + 0.5373 53.73%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8505 85.05%
CYP2C8 inhibition + 0.6645 66.45%
CYP inhibitory promiscuity - 0.9144 91.44%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8859 88.59%
Carcinogenicity (trinary) Non-required 0.7061 70.61%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.6245 62.45%
Skin corrosion - 0.9542 95.42%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6531 65.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8642 86.42%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.5503 55.03%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4702 47.02%
Acute Oral Toxicity (c) II 0.3808 38.08%
Estrogen receptor binding + 0.8390 83.90%
Androgen receptor binding + 0.5748 57.48%
Thyroid receptor binding - 0.5779 57.79%
Glucocorticoid receptor binding + 0.7513 75.13%
Aromatase binding + 0.6524 65.24%
PPAR gamma + 0.7393 73.93%
Honey bee toxicity - 0.7206 72.06%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9845 98.45%

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 98.39% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.74% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.97% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.27% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.15% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.87% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.46% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.33% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.24% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.47% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.35% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.81% 96.77%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.79% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.10% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.86% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.80% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.85% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.74% 94.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.48% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.95% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.73% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.42% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.35% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.06% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.54% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.37% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10463034
LOTUS LTS0222631
wikiData Q105189131