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Formipiniate

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 ca0b0d64-3788-4c76-aaad-fc546701282c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1-O-[(3R,5R,10S,13R,14R,15S,17R)-15-hydroxy-17-[(2R)-1-(3-methoxy-3-oxopropanoyl)oxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl (3S)-3-hydroxy-3-methylpentanedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O10/c1-25(2)12-11-13-26(24-50-34(44)21-33(43)48-9)29-20-31(42)41(8)28-14-15-30-37(3,4)32(51-36(46)23-38(5,47)22-35(45)49-10)17-18-39(30,6)27(28)16-19-40(29,41)7/h12,26,29-32,42,47H,11,13-24H2,1-10H3/t26-,29+,30-,31-,32+,38-,39+,40+,41+/m0/s1
InChI Key GAXFAQGVGIADCV-DCPFWCGPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O10
Molecular Weight 716.90 g/mol
Exact Mass 716.44994823 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.79
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Formipiniate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.8248 82.48%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8903 89.03%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.7214 72.14%
OATP1B3 inhibitior + 0.9031 90.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5885 58.85%
BSEP inhibitior + 0.9835 98.35%
P-glycoprotein inhibitior + 0.8034 80.34%
P-glycoprotein substrate + 0.6465 64.65%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8632 86.32%
CYP3A4 inhibition - 0.8620 86.20%
CYP2C9 inhibition - 0.8343 83.43%
CYP2C19 inhibition - 0.9318 93.18%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.8047 80.47%
CYP2C8 inhibition + 0.6662 66.62%
CYP inhibitory promiscuity - 0.8703 87.03%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6459 64.59%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9141 91.41%
Skin irritation + 0.5976 59.76%
Skin corrosion - 0.9620 96.20%
Ames mutagenesis - 0.5537 55.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5250 52.50%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.8726 87.26%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7101 71.01%
Acute Oral Toxicity (c) I 0.4783 47.83%
Estrogen receptor binding + 0.7527 75.27%
Androgen receptor binding + 0.7438 74.38%
Thyroid receptor binding + 0.5321 53.21%
Glucocorticoid receptor binding + 0.7979 79.79%
Aromatase binding + 0.6929 69.29%
PPAR gamma + 0.7224 72.24%
Honey bee toxicity - 0.6599 65.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9938 99.38%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.99% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.72% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.59% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.33% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.79% 92.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.13% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.08% 95.69%
CHEMBL340 P08684 Cytochrome P450 3A4 88.52% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.50% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.99% 99.17%
CHEMBL5028 O14672 ADAM10 87.64% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.28% 89.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.77% 97.79%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 86.38% 92.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.60% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 85.49% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.00% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.94% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.63% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.53% 96.90%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 84.52% 82.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 84.13% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.08% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.85% 93.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.96% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.95% 95.50%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.93% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.83% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 82.70% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.49% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.45% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.30% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.90% 82.69%
CHEMBL4015 P41597 C-C chemokine receptor type 2 80.58% 98.57%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.14% 91.24%

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 146682771
LOTUS LTS0196136
wikiData Q105005697