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methyl 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 36d531dd-d63e-4161-9229-390accb05e69
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (4R)-4-[(3S,5R,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) CC(CCC(=O)OC)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)OC(=O)C)C)C
SMILES (Isomeric) C[C@H](CCC(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C
InChI InChI=1S/C30H42O8/c1-15(9-10-22(35)37-8)17-13-21(34)30(7)23-18(32)14-19-27(3,4)20(33)11-12-28(19,5)24(23)25(36)26(29(17,30)6)38-16(2)31/h15,17,19-20,26,33H,9-14H2,1-8H3/t15-,17-,19+,20+,26-,28+,29+,30+/m1/s1
InChI Key GWCYTRLXOGOLBZ-JWPMPFJRSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O8
Molecular Weight 530.60 g/mol
Exact Mass 530.28796829 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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CHEMBL512830
BDBM50356927
AKOS040763068
98665-12-4

2D Structure

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2D Structure of methyl 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 + 0.9932 99.32%
Caco-2 - 0.6697 66.97%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8766 87.66%
OATP2B1 inhibitior - 0.8630 86.30%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior - 0.3642 36.42%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.7086 70.86%
P-glycoprotein inhibitior + 0.7538 75.38%
P-glycoprotein substrate + 0.5157 51.57%
CYP3A4 substrate + 0.6870 68.70%
CYP2C9 substrate - 0.7829 78.29%
CYP2D6 substrate - 0.8897 88.97%
CYP3A4 inhibition - 0.7501 75.01%
CYP2C9 inhibition - 0.7621 76.21%
CYP2C19 inhibition - 0.7859 78.59%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.8906 89.06%
CYP2C8 inhibition - 0.6320 63.20%
CYP inhibitory promiscuity - 0.8927 89.27%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7096 70.96%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.8963 89.63%
Skin irritation + 0.6419 64.19%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4147 41.47%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8101 81.01%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6895 68.95%
Acute Oral Toxicity (c) IV 0.4564 45.64%
Estrogen receptor binding + 0.6948 69.48%
Androgen receptor binding + 0.7101 71.01%
Thyroid receptor binding + 0.5402 54.02%
Glucocorticoid receptor binding + 0.7863 78.63%
Aromatase binding + 0.7607 76.07%
PPAR gamma + 0.6747 67.47%
Honey bee toxicity - 0.6651 66.51%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9943 99.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.25% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 92.69% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.49% 82.69%
CHEMBL4040 P28482 MAP kinase ERK2 90.51% 83.82%
CHEMBL340 P08684 Cytochrome P450 3A4 90.43% 91.19%
CHEMBL1937 Q92769 Histone deacetylase 2 90.03% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.70% 92.62%
CHEMBL237 P41145 Kappa opioid receptor 87.29% 98.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.71% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.89% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.76% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.91% 97.09%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.82% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.20% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.73% 96.38%
CHEMBL299 P17252 Protein kinase C alpha 83.20% 98.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.97% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 82.54% 90.17%
CHEMBL5028 O14672 ADAM10 82.28% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.97% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.83% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.73% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.57% 93.56%

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 21633084
LOTUS LTS0001223
wikiData Q105022213