PlantaeDB Logo
Login Sign-up

(1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-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

Top
Internal ID be804c22-f77a-4f9d-a4a8-c4ee8de0bbd7
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-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) CC1C(CCCC(OC(=O)CC2C3C=CC4C(C3C=C2C1=O)CC(C4O)OC5C(C(C(C(O5)C)OC)OC)OC)C=CC=C)OC6CCC(C(O6)C)N(C)C
SMILES (Isomeric) C[C@@H]1[C@H](CCC[C@@H](OC(=O)C[C@H]2[C@@H]3C=C[C@H]4[C@H]([C@@H]3C=C2C1=O)C[C@@H]([C@H]4O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)/C=C/C=C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI InChI=1S/C43H65NO11/c1-10-11-13-26-14-12-15-34(54-37-19-18-33(44(5)6)24(3)51-37)23(2)38(46)32-20-29-27(31(32)22-36(45)53-26)16-17-28-30(29)21-35(39(28)47)55-43-42(50-9)41(49-8)40(48-7)25(4)52-43/h10-11,13,16-17,20,23-31,33-35,37,39-43,47H,1,12,14-15,18-19,21-22H2,2-9H3/b13-11+/t23-,24-,25+,26+,27-,28+,29-,30-,31+,33+,34+,35+,37+,39+,40+,41-,42-,43+/m1/s1
InChI Key FTUHKZZNQSUGGX-XBWLSSOASA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H65NO11
Molecular Weight 772.00 g/mol
Exact Mass 771.45576189 g/mol
Topological Polar Surface Area (TPSA) 131.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(1E)-buta-1,3-dienyl]-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-6-hydroxy-14-methyl-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9012 90.12%
Caco-2 - 0.8451 84.51%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5760 57.60%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8175 81.75%
OATP1B3 inhibitior + 0.8898 88.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior + 0.9897 98.97%
P-glycoprotein inhibitior + 0.7797 77.97%
P-glycoprotein substrate + 0.7117 71.17%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.7537 75.37%
CYP2C9 inhibition - 0.8190 81.90%
CYP2C19 inhibition - 0.8138 81.38%
CYP2D6 inhibition - 0.8610 86.10%
CYP1A2 inhibition - 0.6894 68.94%
CYP2C8 inhibition + 0.6237 62.37%
CYP inhibitory promiscuity - 0.9200 92.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4812 48.12%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7245 72.45%
Skin corrosion - 0.9115 91.15%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7803 78.03%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.6053 60.53%
skin sensitisation - 0.8485 84.85%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5493 54.93%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.6790 67.90%
Thyroid receptor binding - 0.5396 53.96%
Glucocorticoid receptor binding + 0.6929 69.29%
Aromatase binding + 0.5353 53.53%
PPAR gamma + 0.7434 74.34%
Honey bee toxicity + 0.7521 75.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7500 75.00%
Fish aquatic toxicity + 0.8693 86.93%

Targets

Top

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 95.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.34% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.44% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.83% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 91.54% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.66% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.96% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.77% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.35% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.50% 92.94%
CHEMBL3974 P25116 Proteinase-activated receptor 1 87.04% 97.78%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.28% 97.36%
CHEMBL1902 P62942 FK506-binding protein 1A 84.23% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.98% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.72% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.25% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.18% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.89% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.43% 90.08%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.23% 86.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.23% 93.00%
CHEMBL261 P00915 Carbonic anhydrase I 80.14% 96.76%

Plants that contains it

Top
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

Top
PubChem 163091271
LOTUS LTS0147794
wikiData Q105001316