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[(5Z,8E,11R,13E,15S,25S)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate

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 b2f11a7d-8469-4929-a11c-81d7bca912fd
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(5Z,8E,11R,13E,15S,25S)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O15/c1-9-10-34(44)54-33-21-30-18-27(43)19-37(47)53-32(24(2)42)20-29-15-26(17-36(46)51-8)22-40(48,55-29)38(3,4)12-11-28-13-25(16-35(45)50-7)14-31(52-28)23-41(49,56-30)39(33,5)6/h11-12,16-17,24,27-33,42-43,48-49H,9-10,13-15,18-23H2,1-8H3/b12-11+,25-16+,26-17+/t24-,27?,28?,29+,30?,31?,32?,33+,40-,41?/m1/s1
InChI Key UYHQBUSZLQOCRF-YRSIFCMGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O15
Molecular Weight 794.90 g/mol
Exact Mass 794.40887127 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 15
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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NSC606740
NSC-606740
B705008K274

2D Structure

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2D Structure of [(5Z,8E,11R,13E,15S,25S)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9509 95.09%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7644 76.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior + 0.8044 80.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9602 96.02%
P-glycoprotein inhibitior + 0.7662 76.62%
P-glycoprotein substrate + 0.7741 77.41%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8921 89.21%
CYP3A4 inhibition - 0.7093 70.93%
CYP2C9 inhibition - 0.8749 87.49%
CYP2C19 inhibition - 0.8485 84.85%
CYP2D6 inhibition - 0.9197 91.97%
CYP1A2 inhibition - 0.9397 93.97%
CYP2C8 inhibition + 0.6793 67.93%
CYP inhibitory promiscuity - 0.9254 92.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6287 62.87%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.6143 61.43%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3677 36.77%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5436 54.36%
skin sensitisation - 0.8145 81.45%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6684 66.84%
Acute Oral Toxicity (c) III 0.4436 44.36%
Estrogen receptor binding + 0.7602 76.02%
Androgen receptor binding + 0.7069 70.69%
Thyroid receptor binding + 0.5344 53.44%
Glucocorticoid receptor binding + 0.7611 76.11%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.7290 72.90%
Honey bee toxicity - 0.6809 68.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6249 62.49%
Fish aquatic toxicity + 0.9396 93.96%

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
CHEMBL299 P17252 Protein kinase C alpha 99.48% 98.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.79% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.16% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 97.77% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 95.35% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.88% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.80% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.86% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.21% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.02% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.49% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 89.97% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.77% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.02% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.30% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.80% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.93% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.03% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.96% 98.59%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.81% 95.83%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.30% 92.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.03% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.58% 93.56%
CHEMBL1871 P10275 Androgen Receptor 82.94% 96.43%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.64% 99.23%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 82.49% 99.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.92% 94.33%
CHEMBL4208 P20618 Proteasome component C5 80.44% 90.00%

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 11969643
LOTUS LTS0087829
wikiData Q105281482