PlantaeDB Logo
Login Sign-up

Zhankuic acid E

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

Top
Internal ID da1e86c8-88e7-4c02-b647-208eb5ae66cb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name ethyl (6R)-6-[(3R,4S,10S,12R,13R,14R,17R)-3,12-dihydroxy-4,10,13-trimethyl-7,11-dioxo-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
SMILES (Canonical) CCOC(=O)C(C)C(=C)CCC(C)C1CCC2C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4C)O)C)O)C
SMILES (Isomeric) CCOC(=O)C(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@H]([C@H]4C)O)C)O)C
InChI InChI=1S/C31H46O6/c1-8-37-29(36)18(4)16(2)9-10-17(3)20-11-12-21-25-24(33)15-22-19(5)23(32)13-14-30(22,6)26(25)27(34)28(35)31(20,21)7/h17-23,28,32,35H,2,8-15H2,1,3-7H3/t17-,18?,19+,20-,21+,22?,23-,28+,30+,31-/m1/s1
InChI Key XDRFZKIBQDVXQH-MGPWTPMBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C31H46O6
Molecular Weight 514.70 g/mol
Exact Mass 514.32943918 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Zhankuic acid E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 - 0.6936 69.36%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8598 85.98%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8451 84.51%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6025 60.25%
BSEP inhibitior + 0.8839 88.39%
P-glycoprotein inhibitior + 0.6806 68.06%
P-glycoprotein substrate - 0.5271 52.71%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9017 90.17%
CYP3A4 inhibition - 0.6063 60.63%
CYP2C9 inhibition - 0.8836 88.36%
CYP2C19 inhibition - 0.9203 92.03%
CYP2D6 inhibition - 0.9086 90.86%
CYP1A2 inhibition - 0.9408 94.08%
CYP2C8 inhibition - 0.6346 63.46%
CYP inhibitory promiscuity - 0.8306 83.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6875 68.75%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9267 92.67%
Skin irritation + 0.7544 75.44%
Skin corrosion - 0.9552 95.52%
Ames mutagenesis - 0.7642 76.42%
Human Ether-a-go-go-Related Gene inhibition - 0.5876 58.76%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.9224 92.24%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6842 68.42%
Acute Oral Toxicity (c) III 0.4387 43.87%
Estrogen receptor binding + 0.7072 70.72%
Androgen receptor binding + 0.7620 76.20%
Thyroid receptor binding + 0.5719 57.19%
Glucocorticoid receptor binding + 0.7353 73.53%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.5289 52.89%
Honey bee toxicity - 0.7225 72.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.87% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.20% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.93% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.07% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.73% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.91% 96.47%
CHEMBL4072 P07858 Cathepsin B 88.15% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.65% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.49% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.95% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.85% 93.03%
CHEMBL233 P35372 Mu opioid receptor 86.78% 97.93%
CHEMBL299 P17252 Protein kinase C alpha 86.57% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.32% 93.56%
CHEMBL236 P41143 Delta opioid receptor 86.27% 99.35%
CHEMBL5255 O00206 Toll-like receptor 4 85.26% 92.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.06% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.74% 91.07%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.58% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.54% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.20% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 84.06% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.41% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.93% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.80% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.97% 92.78%
CHEMBL237 P41145 Kappa opioid receptor 81.70% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.33% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.91% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.85% 94.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.24% 99.23%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.10% 89.05%

Plants that contains it

Top
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

Top
PubChem 101694477
LOTUS LTS0022237
wikiData Q77424658