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N-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 009325bc-035d-4fb9-8cb8-81eced9c06c9
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-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES (Canonical) CCCCOC(=O)CCC(C)C1CCC2(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[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/C31H48O5/c1-8-9-16-36-25(35)11-10-19(2)20-12-15-30(6)27-21(32)17-23-28(3,4)24(34)13-14-29(23,5)26(27)22(33)18-31(20,30)7/h19-21,23,32H,8-18H2,1-7H3/t19-,20-,21+,23+,29+,30+,31-/m1/s1
InChI Key PFVUOICHJASGEX-PRZQFCORSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H48O5
Molecular Weight 500.70 g/mol
Exact Mass 500.35017463 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 5.30
Atomic LogP (AlogP) 6.21
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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N-Butyl Lucidenate A
BDBM50356929

2D Structure

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2D Structure of N-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 + 0.9960 99.60%
Caco-2 - 0.5674 56.74%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8665 86.65%
OATP2B1 inhibitior - 0.7145 71.45%
OATP1B1 inhibitior + 0.8199 81.99%
OATP1B3 inhibitior + 0.9620 96.20%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9296 92.96%
P-glycoprotein inhibitior + 0.6855 68.55%
P-glycoprotein substrate + 0.5250 52.50%
CYP3A4 substrate + 0.7133 71.33%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.7510 75.10%
CYP2C9 inhibition - 0.8493 84.93%
CYP2C19 inhibition - 0.9281 92.81%
CYP2D6 inhibition - 0.8744 87.44%
CYP1A2 inhibition - 0.9165 91.65%
CYP2C8 inhibition + 0.6406 64.06%
CYP inhibitory promiscuity - 0.7384 73.84%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6629 66.29%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9200 92.00%
Skin irritation + 0.7250 72.50%
Skin corrosion - 0.9644 96.44%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3687 36.87%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8390 83.90%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7017 70.17%
Acute Oral Toxicity (c) III 0.8734 87.34%
Estrogen receptor binding + 0.7043 70.43%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding + 0.5929 59.29%
Glucocorticoid receptor binding + 0.8372 83.72%
Aromatase binding + 0.7204 72.04%
PPAR gamma + 0.5318 53.18%
Honey bee toxicity - 0.7674 76.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 97.50% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 97.35% 97.79%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 95.51% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.29% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.22% 97.25%
CHEMBL240 Q12809 HERG 94.90% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.71% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.22% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.00% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.95% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.84% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.27% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.37% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.12% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.74% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.14% 91.71%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.05% 88.84%
CHEMBL1907 P15144 Aminopeptidase N 85.92% 93.31%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.80% 97.50%
CHEMBL230 P35354 Cyclooxygenase-2 84.51% 89.63%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.40% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.62% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.01% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.57% 91.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.56% 98.33%

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 57392136
LOTUS LTS0199127
wikiData Q105208190