PlantaeDB Logo
Login Sign-up

[11-Acetyloxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

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 efa40202-ee72-491a-b8d8-26b659cf6604
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [11-acetyloxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(CCCC(C)(C)O)C1CCC2C1(CC(C3C2CC(=O)C4=CC(CCC34C)OC(=O)C)OC(=O)C)C
SMILES (Isomeric) CC(CCCC(C)(C)O)C1CCC2C1(CC(C3C2CC(=O)C4=CC(CCC34C)OC(=O)C)OC(=O)C)C
InChI InChI=1S/C31H48O6/c1-18(9-8-13-29(4,5)35)23-10-11-24-22-16-26(34)25-15-21(36-19(2)32)12-14-30(25,6)28(22)27(37-20(3)33)17-31(23,24)7/h15,18,21-24,27-28,35H,8-14,16-17H2,1-7H3
InChI Key PUQAFTWSHWMXSE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.80
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [11-Acetyloxy-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9951 99.51%
Caco-2 - 0.7027 70.27%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8901 89.01%
OATP2B1 inhibitior - 0.7222 72.22%
OATP1B1 inhibitior + 0.8411 84.11%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.9474 94.74%
P-glycoprotein inhibitior + 0.7899 78.99%
P-glycoprotein substrate + 0.5842 58.42%
CYP3A4 substrate + 0.7400 74.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.7953 79.53%
CYP2C9 inhibition - 0.8523 85.23%
CYP2C19 inhibition - 0.8939 89.39%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.9161 91.61%
CYP2C8 inhibition + 0.5296 52.96%
CYP inhibitory promiscuity - 0.8487 84.87%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6969 69.69%
Eye corrosion - 0.9950 99.50%
Eye irritation - 0.9274 92.74%
Skin irritation + 0.7044 70.44%
Skin corrosion - 0.9588 95.88%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6699 66.99%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6676 66.76%
skin sensitisation - 0.7300 73.00%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5302 53.02%
Acute Oral Toxicity (c) III 0.7297 72.97%
Estrogen receptor binding + 0.8076 80.76%
Androgen receptor binding + 0.6309 63.09%
Thyroid receptor binding - 0.5091 50.91%
Glucocorticoid receptor binding + 0.7934 79.34%
Aromatase binding + 0.7081 70.81%
PPAR gamma + 0.6430 64.30%
Honey bee toxicity - 0.6700 67.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.26% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.49% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.07% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.73% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 93.13% 97.79%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.12% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.72% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.40% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.86% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.52% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.28% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.45% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.06% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.66% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.62% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.52% 95.71%
CHEMBL5028 O14672 ADAM10 83.23% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.02% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.79% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%

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 73837729
LOTUS LTS0067409
wikiData Q105215221