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(E,6R)-6-methyl-8-[(1S,4Z,6E,8E,10S,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid

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 fce44a55-2407-477e-bcdb-729c80c11646
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (E,6R)-6-methyl-8-[(1S,4Z,6E,8E,10S,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H66O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-13,16,19-20,22,24-27,30,32-43,46-49,53H,5,7,14-15,17-18,21,23,28-29H2,1-4H3,(H,50,51)/b9-8+,10-6+,19-11+,20-12+,22-16+,24-13-,31-27+/t30-,32-,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,46+,47+/m1/s1
InChI Key OTABDKFPJQZJRD-LQAMCLTJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H66O11
Molecular Weight 807.00 g/mol
Exact Mass 806.46051292 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.80
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,6R)-6-methyl-8-[(1S,4Z,6E,8E,10S,12R,14R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E,34S,36S,40R)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-4,6,8,17,27,31,37-heptaen-36-yl]non-7-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8454 84.54%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7697 76.97%
OATP2B1 inhibitior - 0.7167 71.67%
OATP1B1 inhibitior + 0.8066 80.66%
OATP1B3 inhibitior + 0.8802 88.02%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7782 77.82%
BSEP inhibitior + 0.9785 97.85%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate + 0.7166 71.66%
CYP3A4 substrate + 0.7232 72.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8913 89.13%
CYP3A4 inhibition - 0.6750 67.50%
CYP2C9 inhibition - 0.8517 85.17%
CYP2C19 inhibition - 0.8031 80.31%
CYP2D6 inhibition - 0.9328 93.28%
CYP1A2 inhibition - 0.8245 82.45%
CYP2C8 inhibition + 0.6278 62.78%
CYP inhibitory promiscuity - 0.9760 97.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5729 57.29%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9161 91.61%
Skin irritation + 0.5126 51.26%
Skin corrosion - 0.9254 92.54%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8403 84.03%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6274 62.74%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5964 59.64%
Acute Oral Toxicity (c) I 0.3780 37.80%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.6012 60.12%
Thyroid receptor binding + 0.5147 51.47%
Glucocorticoid receptor binding + 0.6367 63.67%
Aromatase binding - 0.5764 57.64%
PPAR gamma + 0.7337 73.37%
Honey bee toxicity - 0.6991 69.91%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.21% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.73% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.17% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.48% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.10% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.94% 89.34%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.62% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.25% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.45% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.88% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.76% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.73% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.20% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.93% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.57% 97.25%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.47% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.34% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 84.97% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.89% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.44% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.34% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.44% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.34% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.59% 98.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.53% 86.33%

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 162854739
LOTUS LTS0029076
wikiData Q105199440