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butyl lucidenate A

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 88af6aee-499f-4564-b1d3-64c0dc704c76
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name butyl (4R)-4-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical) CCCCOC(=O)CCC(C)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C
SMILES (Isomeric) CCCCOC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI InChI=1S/C31H46O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,32H,8-17H2,1-7H3/t18-,19-,20+,22+,29+,30-,31+/m1/s1
InChI Key VTRNTNWDQWDREE-UGUHEFQYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O6
Molecular Weight 514.70 g/mol
Exact Mass 514.32943918 g/mol
Topological Polar Surface Area (TPSA) 97.70 Ų
XlogP 3.70
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEMBL1085168

2D Structure

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2D Structure of butyl lucidenate A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 - 0.6064 60.64%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8566 85.66%
OATP2B1 inhibitior - 0.7170 71.70%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9697 96.97%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9087 90.87%
P-glycoprotein inhibitior + 0.7020 70.20%
P-glycoprotein substrate + 0.5540 55.40%
CYP3A4 substrate + 0.7016 70.16%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7815 78.15%
CYP2C9 inhibition - 0.8349 83.49%
CYP2C19 inhibition - 0.9374 93.74%
CYP2D6 inhibition - 0.8994 89.94%
CYP1A2 inhibition - 0.9547 95.47%
CYP2C8 inhibition + 0.6317 63.17%
CYP inhibitory promiscuity - 0.8274 82.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6503 65.03%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9255 92.55%
Skin irritation + 0.6362 63.62%
Skin corrosion - 0.9678 96.78%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3748 37.48%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8135 81.35%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7697 76.97%
Acute Oral Toxicity (c) III 0.8384 83.84%
Estrogen receptor binding + 0.7056 70.56%
Androgen receptor binding + 0.7194 71.94%
Thyroid receptor binding + 0.5727 57.27%
Glucocorticoid receptor binding + 0.8395 83.95%
Aromatase binding + 0.7276 72.76%
PPAR gamma + 0.5573 55.73%
Honey bee toxicity - 0.7122 71.22%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5700 57.00%
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
CHEMBL299 P17252 Protein kinase C alpha 98.30% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 97.95% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL240 Q12809 HERG 97.08% 89.76%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.28% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.43% 90.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 94.60% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.61% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.29% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.83% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 92.52% 89.63%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.79% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 91.21% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.81% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.67% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.91% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.90% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.88% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.66% 85.30%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.86% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 84.20% 92.98%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.95% 91.71%
CHEMBL236 P41143 Delta opioid receptor 83.53% 99.35%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.56% 88.84%
CHEMBL238 Q01959 Dopamine transporter 82.25% 95.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.06% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.41% 92.62%
CHEMBL1907 P15144 Aminopeptidase N 81.27% 93.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.04% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.71% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.31% 95.56%

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 46184564
LOTUS LTS0108835
wikiData Q75064136