PlantaeDB Logo
Login Sign-up

(1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,4R,5R,6R)-4,5-dimethoxy-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 cc82ff21-cfd9-4e3d-b62f-31f6c0000e66
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-[(E)-but-1-enyl]-15-[(2R,4R,5R,6R)-4,5-dimethoxy-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)
SMILES (Isomeric)
InChI InChI=1S/C43H66O13/c1-10-11-13-25-14-12-15-32(55-36-21-34(47-5)39(48-6)23(3)52-36)22(2)37(45)31-18-28-26(30(31)20-35(44)54-25)16-17-27-29(28)19-33(38(27)46)56-43-42(51-9)41(50-8)40(49-7)24(4)53-43/h11,13,16-18,22-30,32-34,36,38-43,46H,10,12,14-15,19-21H2,1-9H3/b13-11+/t22-,23-,24+,25+,26-,27+,28-,29-,30+,32+,33+,34-,36+,38+,39-,40+,41-,42-,43+/m1/s1
InChI Key CYOWHLKMJAFLFJ-MQKYOWFUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H66O13
Molecular Weight 791.00 g/mol
Exact Mass 790.45034216 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.72
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,2R,5S,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-[(2R,4R,5R,6R)-4,5-dimethoxy-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 + 0.9717 97.17%
Caco-2 - 0.8318 83.18%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7881 78.81%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.7916 79.16%
OATP1B3 inhibitior + 0.8052 80.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9917 99.17%
P-glycoprotein inhibitior + 0.7815 78.15%
P-glycoprotein substrate + 0.7168 71.68%
CYP3A4 substrate + 0.7064 70.64%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.8838 88.38%
CYP2C9 inhibition - 0.8688 86.88%
CYP2C19 inhibition - 0.8260 82.60%
CYP2D6 inhibition - 0.9107 91.07%
CYP1A2 inhibition - 0.8186 81.86%
CYP2C8 inhibition + 0.6466 64.66%
CYP inhibitory promiscuity - 0.8055 80.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6183 61.83%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.5925 59.25%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7692 76.92%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8672 86.72%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7024 70.24%
Acute Oral Toxicity (c) III 0.3400 34.00%
Estrogen receptor binding + 0.7910 79.10%
Androgen receptor binding + 0.6690 66.90%
Thyroid receptor binding - 0.5437 54.37%
Glucocorticoid receptor binding + 0.7114 71.14%
Aromatase binding + 0.5325 53.25%
PPAR gamma + 0.6975 69.75%
Honey bee toxicity + 0.5569 55.69%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7300 73.00%
Fish aquatic toxicity + 0.9215 92.15%

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 96.11% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.36% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.03% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.03% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.37% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 86.35% 97.05%
CHEMBL255 P29275 Adenosine A2b receptor 86.12% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.75% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.55% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.37% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.19% 97.36%
CHEMBL3974 P25116 Proteinase-activated receptor 1 85.06% 97.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.25% 99.23%
CHEMBL5255 O00206 Toll-like receptor 4 82.61% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.37% 100.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.34% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.96% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.16% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.97% 95.93%

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 163018686
LOTUS LTS0185896
wikiData Q104972452