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[17-[1-[1-(1-Hydroxy-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

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Internal ID d8fe2e5e-0d93-42a1-9970-a31bf9b1cde5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [17-[1-[1-(1-hydroxy-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/C34H48O8S/c1-18(26-17-33(7)30(3,4)41-34(40-26,42-33)28(37)29(38)43-8)22-9-10-23-27-24(12-14-32(22,23)6)31(5)13-11-21(36)15-20(31)16-25(27)39-19(2)35/h11,13,15,18,22-28,37H,9-10,12,14,16-17H2,1-8H3
InChI Key AWDPOTSGERXGCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O8S
Molecular Weight 616.80 g/mol
Exact Mass 616.30698966 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[1-[1-(1-Hydroxy-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9810 98.10%
Caco-2 - 0.8014 80.14%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7605 76.05%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8255 82.55%
OATP1B3 inhibitior + 0.8777 87.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8439 84.39%
P-glycoprotein inhibitior + 0.8175 81.75%
P-glycoprotein substrate + 0.6430 64.30%
CYP3A4 substrate + 0.7518 75.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8973 89.73%
CYP3A4 inhibition - 0.7486 74.86%
CYP2C9 inhibition - 0.8111 81.11%
CYP2C19 inhibition - 0.7902 79.02%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.7375 73.75%
CYP2C8 inhibition + 0.7140 71.40%
CYP inhibitory promiscuity - 0.9195 91.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5084 50.84%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.6571 65.71%
Skin corrosion - 0.9113 91.13%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7868 78.68%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5428 54.28%
skin sensitisation - 0.8192 81.92%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4762 47.62%
Acute Oral Toxicity (c) III 0.4065 40.65%
Estrogen receptor binding + 0.7715 77.15%
Androgen receptor binding + 0.7914 79.14%
Thyroid receptor binding + 0.5633 56.33%
Glucocorticoid receptor binding + 0.7728 77.28%
Aromatase binding + 0.7388 73.88%
PPAR gamma + 0.7151 71.51%
Honey bee toxicity - 0.6195 61.95%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9941 99.41%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.00% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.33% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.88% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.17% 93.04%
CHEMBL2581 P07339 Cathepsin D 92.45% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.64% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.61% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.39% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.96% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.80% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.27% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.37% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.10% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.65% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 82.56% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.48% 96.61%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.25% 97.28%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.12% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.07% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.45% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.25% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14542321
LOTUS LTS0162908
wikiData Q104919983