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(1S,2S,5R,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-4,14-dimethyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

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 7cf682fc-b0e3-4f39-9010-62627e9d2879
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1S,2S,5R,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-4,14-dimethyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H69NO11/c1-11-12-14-27-15-13-16-34(55-37-18-17-33(45(6)7)25(4)52-37)24(3)39(47)32-20-29-28(30(32)22-36(46)54-27)19-23(2)38-31(29)21-35(40(38)48)56-44-43(51-10)42(50-9)41(49-8)26(5)53-44/h12,14,19-20,24-31,33-35,37-38,40-44,48H,11,13,15-18,21-22H2,1-10H3/b14-12+/t24-,25-,26+,27+,28-,29-,30+,31+,33+,34+,35+,37+,38+,40-,41+,42-,43-,44+/m1/s1
InChI Key LMYOUDMXDCZIAU-NNEIKOQYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H69NO11
Molecular Weight 788.00 g/mol
Exact Mass 787.48706202 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5R,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-4,14-dimethyl-7-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9407 94.07%
Caco-2 - 0.8325 83.25%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5943 59.43%
OATP2B1 inhibitior - 0.7217 72.17%
OATP1B1 inhibitior + 0.8046 80.46%
OATP1B3 inhibitior + 0.8984 89.84%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9966 99.66%
P-glycoprotein inhibitior + 0.7867 78.67%
P-glycoprotein substrate + 0.7742 77.42%
CYP3A4 substrate + 0.7254 72.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.7736 77.36%
CYP2C9 inhibition - 0.8028 80.28%
CYP2C19 inhibition - 0.8187 81.87%
CYP2D6 inhibition - 0.8411 84.11%
CYP1A2 inhibition - 0.7396 73.96%
CYP2C8 inhibition + 0.6570 65.70%
CYP inhibitory promiscuity - 0.7951 79.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4810 48.10%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7319 73.19%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7044 70.44%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.6118 61.18%
skin sensitisation - 0.8658 86.58%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7849 78.49%
Acute Oral Toxicity (c) III 0.5745 57.45%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.6886 68.86%
Thyroid receptor binding - 0.5318 53.18%
Glucocorticoid receptor binding + 0.7249 72.49%
Aromatase binding + 0.5721 57.21%
PPAR gamma + 0.7393 73.93%
Honey bee toxicity + 0.6809 68.09%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.8310 83.10%

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 96.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.12% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.93% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.58% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.92% 97.36%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.89% 91.11%
CHEMBL261 P00915 Carbonic anhydrase I 88.88% 96.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.11% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.71% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.57% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.17% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 84.09% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.25% 92.94%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.23% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.79% 100.00%
CHEMBL3974 P25116 Proteinase-activated receptor 1 82.76% 97.78%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.47% 83.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.12% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 81.86% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.93% 89.34%
CHEMBL5255 O00206 Toll-like receptor 4 80.16% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.02% 93.56%

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 162875719
LOTUS LTS0208893
wikiData Q105154189