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Butyl Lucidenate E2

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 861d734d-f401-467b-aa05-7325f73ec394
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl (4R)-4-[(3S,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H48O8/c1-9-10-15-40-25(38)12-11-18(2)20-16-24(37)33(8)26-21(35)17-22-30(4,5)23(36)13-14-31(22,6)27(26)28(39)29(32(20,33)7)41-19(3)34/h18,20,22-23,29,36H,9-17H2,1-8H3/t18-,20-,22?,23+,29-,31+,32+,33+/m1/s1
InChI Key GEKHMMSACYDGPN-ODXCNMBOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48O8
Molecular Weight 572.70 g/mol
Exact Mass 572.33491849 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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CHEBI:210198
butyl (4R)-4-[(3S,10S,12S,13R,14R,17R)-12-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate

2D Structure

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2D Structure of Butyl Lucidenate E2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.7436 74.36%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.9038 90.38%
OATP2B1 inhibitior - 0.5791 57.91%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9517 95.17%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5141 51.41%
BSEP inhibitior + 0.8330 83.30%
P-glycoprotein inhibitior + 0.7855 78.55%
P-glycoprotein substrate + 0.5588 55.88%
CYP3A4 substrate + 0.7111 71.11%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.7190 71.90%
CYP2C9 inhibition - 0.7936 79.36%
CYP2C19 inhibition - 0.8989 89.89%
CYP2D6 inhibition - 0.9055 90.55%
CYP1A2 inhibition - 0.9479 94.79%
CYP2C8 inhibition + 0.5511 55.11%
CYP inhibitory promiscuity - 0.7881 78.81%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6755 67.55%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9013 90.13%
Skin irritation + 0.7084 70.84%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.7854 78.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4434 44.34%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6718 67.18%
Acute Oral Toxicity (c) III 0.5812 58.12%
Estrogen receptor binding + 0.6839 68.39%
Androgen receptor binding + 0.7261 72.61%
Thyroid receptor binding - 0.5172 51.72%
Glucocorticoid receptor binding + 0.8075 80.75%
Aromatase binding + 0.7680 76.80%
PPAR gamma + 0.6532 65.32%
Honey bee toxicity - 0.7561 75.61%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 98.30% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 97.92% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.70% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.53% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 94.87% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.44% 90.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.32% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.48% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.19% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.38% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.20% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.06% 92.62%
CHEMBL1907 P15144 Aminopeptidase N 89.64% 93.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.67% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.66% 99.23%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.83% 97.29%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.49% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.48% 100.00%
CHEMBL3045 P05771 Protein kinase C beta 84.45% 97.63%
CHEMBL5255 O00206 Toll-like receptor 4 84.40% 92.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.47% 82.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.74% 98.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.50% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.37% 90.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.98% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.75% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.33% 94.75%
CHEMBL237 P41145 Kappa opioid receptor 81.20% 98.10%
CHEMBL238 Q01959 Dopamine transporter 80.97% 95.88%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.81% 94.00%

Plants that contains it

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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

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PubChem 71582787
LOTUS LTS0179829
wikiData Q77491785