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CID 21585500

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 b51bddcf-f293-4337-b337-20a29af8149d
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H78N2O9/c1-26-45-41(64-54(26)16-15-47(4,5)65-54)24-53(51(45,10)62)32-14-12-30-18-37-39(23-50(30,9)35(32)21-43(53)60)57-36-17-29-11-13-31-33(49(29,8)22-38(36)56-37)20-42(59)52-25-63-55(46(61)28(3)48(6,7)66-55)27(2)44(52)40(58)19-34(31)52/h26-35,40-41,44-46,58,61-62H,11-25H2,1-10H3/t26-,27-,28+,29-,30-,31+,32+,33-,34-,35-,40-,41-,44-,45-,46-,49-,50-,51-,52+,53-,54+,55+/m0/s1
InChI Key CULLFKXNGJJLJG-FFMYVEIGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H78N2O9
Molecular Weight 911.20 g/mol
Exact Mass 910.57073207 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 7.15
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 21585500

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9773 97.73%
Caco-2 - 0.8577 85.77%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5422 54.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8447 84.47%
OATP1B3 inhibitior + 0.8934 89.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5364 53.64%
BSEP inhibitior + 0.9278 92.78%
P-glycoprotein inhibitior + 0.7519 75.19%
P-glycoprotein substrate + 0.7579 75.79%
CYP3A4 substrate + 0.7516 75.16%
CYP2C9 substrate - 0.6128 61.28%
CYP2D6 substrate - 0.8162 81.62%
CYP3A4 inhibition - 0.8086 80.86%
CYP2C9 inhibition - 0.9168 91.68%
CYP2C19 inhibition - 0.8953 89.53%
CYP2D6 inhibition - 0.9353 93.53%
CYP1A2 inhibition - 0.6658 66.58%
CYP2C8 inhibition + 0.7035 70.35%
CYP inhibitory promiscuity - 0.9415 94.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5861 58.61%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7485 74.85%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3831 38.31%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7368 73.68%
Acute Oral Toxicity (c) III 0.6088 60.88%
Estrogen receptor binding + 0.8031 80.31%
Androgen receptor binding + 0.7728 77.28%
Thyroid receptor binding + 0.5599 55.99%
Glucocorticoid receptor binding + 0.7753 77.53%
Aromatase binding + 0.6685 66.85%
PPAR gamma + 0.8147 81.47%
Honey bee toxicity - 0.6339 63.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9148 91.48%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.57% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.62% 99.23%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 92.22% 98.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.20% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.03% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.63% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.21% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.48% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.70% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 87.29% 94.75%
CHEMBL1914 P06276 Butyrylcholinesterase 87.14% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.69% 94.45%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.60% 98.46%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.91% 86.33%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.36% 100.00%
CHEMBL1871 P10275 Androgen Receptor 84.56% 96.43%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.87% 96.39%
CHEMBL259 P32245 Melanocortin receptor 4 83.59% 95.38%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.35% 94.50%
CHEMBL2581 P07339 Cathepsin D 83.12% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.90% 93.04%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.78% 98.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.64% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.40% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.36% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.75% 97.53%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.71% 96.77%
CHEMBL275 Q07343 Phosphodiesterase 4B 80.53% 98.18%

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 21585500
LOTUS LTS0008109
wikiData Q104970341