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(1S,2S,5R,6S,7S,9S,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-6,15-dihydroxy-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 4387975e-bc46-4e57-803c-cebc41d75c55
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]-6,15-dihydroxy-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/C36H54O10/c1-8-9-11-21-12-10-13-27(37)19(3)31(39)26-15-23-22(24(26)17-29(38)45-21)14-18(2)30-25(23)16-28(32(30)40)46-36-35(43-7)34(42-6)33(41-5)20(4)44-36/h9,11,14-15,19-25,27-28,30,32-37,40H,8,10,12-13,16-17H2,1-7H3/b11-9+/t19-,20+,21+,22-,23-,24+,25+,27+,28+,30+,32-,33+,34-,35-,36+/m1/s1
InChI Key PEQXCRKRILTBJO-FGTIWUHASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O10
Molecular Weight 646.80 g/mol
Exact Mass 646.37169792 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.93
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 7

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]-6,15-dihydroxy-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 + 0.9653 96.53%
Caco-2 - 0.8119 81.19%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7758 77.58%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.7897 78.97%
OATP1B3 inhibitior + 0.8889 88.89%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9628 96.28%
P-glycoprotein inhibitior + 0.7283 72.83%
P-glycoprotein substrate + 0.7052 70.52%
CYP3A4 substrate + 0.7007 70.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.7843 78.43%
CYP2C9 inhibition - 0.8830 88.30%
CYP2C19 inhibition - 0.8750 87.50%
CYP2D6 inhibition - 0.9006 90.06%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition + 0.6253 62.53%
CYP inhibitory promiscuity - 0.8685 86.85%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5596 55.96%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9292 92.92%
Skin irritation - 0.5563 55.63%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.5924 59.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7200 72.00%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5560 55.60%
skin sensitisation - 0.8775 87.75%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7698 76.98%
Acute Oral Toxicity (c) II 0.3671 36.71%
Estrogen receptor binding + 0.8246 82.46%
Androgen receptor binding + 0.6443 64.43%
Thyroid receptor binding - 0.6127 61.27%
Glucocorticoid receptor binding + 0.7043 70.43%
Aromatase binding + 0.5509 55.09%
PPAR gamma + 0.6459 64.59%
Honey bee toxicity - 0.5670 56.70%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity + 0.8933 89.33%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.98% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.48% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.20% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.88% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.10% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.92% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.50% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 84.77% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.72% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.66% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 83.33% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.80% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.18% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.69% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.69% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 81.57% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.44% 92.94%
CHEMBL3974 P25116 Proteinase-activated receptor 1 80.34% 97.78%

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 163012326
LOTUS LTS0271943
wikiData Q105207266