PlantaeDB Logo
Login Sign-up

[17-[1-[1-(1-Acetyloxy-2-methylsulfanyl-2-oxoethyl)-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-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 711be680-98aa-4425-a5af-89980948649c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [17-[1-[1-(1-acetyloxy-2-methylsulfanyl-2-oxoethyl)-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50O9S/c1-19(28-18-35(8)32(4,5)44-36(43-28,45-35)30(31(40)46-9)42-21(3)38)24-10-11-25-29-26(13-15-34(24,25)7)33(6)14-12-23(39)16-22(33)17-27(29)41-20(2)37/h12,14,16,19,24-30H,10-11,13,15,17-18H2,1-9H3
InChI Key FHOBLEQDEGWHJE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H50O9S
Molecular Weight 658.80 g/mol
Exact Mass 658.31755434 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.94
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [17-[1-[1-(1-Acetyloxy-2-methylsulfanyl-2-oxoethyl)-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.8182 81.82%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7449 74.49%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8280 82.80%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9307 93.07%
P-glycoprotein inhibitior + 0.8453 84.53%
P-glycoprotein substrate + 0.6658 66.58%
CYP3A4 substrate + 0.7506 75.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8975 89.75%
CYP3A4 inhibition - 0.7551 75.51%
CYP2C9 inhibition - 0.8151 81.51%
CYP2C19 inhibition - 0.7461 74.61%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.7387 73.87%
CYP2C8 inhibition + 0.7344 73.44%
CYP inhibitory promiscuity - 0.8505 85.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5341 53.41%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.6852 68.52%
Skin corrosion - 0.9081 90.81%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8323 83.23%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5428 54.28%
skin sensitisation - 0.8121 81.21%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6489 64.89%
Acute Oral Toxicity (c) III 0.4447 44.47%
Estrogen receptor binding + 0.7798 77.98%
Androgen receptor binding + 0.7884 78.84%
Thyroid receptor binding + 0.5485 54.85%
Glucocorticoid receptor binding + 0.7822 78.22%
Aromatase binding + 0.7349 73.49%
PPAR gamma + 0.7531 75.31%
Honey bee toxicity - 0.6153 61.53%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5250 52.50%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.21% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.95% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.79% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.11% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.07% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 92.57% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.14% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.32% 94.08%
CHEMBL2581 P07339 Cathepsin D 89.50% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.68% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.99% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 87.24% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.59% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.37% 97.28%
CHEMBL1937 Q92769 Histone deacetylase 2 84.55% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.31% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.13% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.58% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.20% 96.00%

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 14160320
LOTUS LTS0133924
wikiData Q104995369