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S-methyl 2-[(1S,3S,5R)-3-[(1S)-1-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

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 73a57d55-e3d4-44da-baff-f5d140ec9d2c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name S-methyl 2-[(1S,3S,5R)-3-[(1S)-1-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O6S/c1-18(25-16-31(6)28(2,3)37-32(36-25,38-31)17-26(35)39-7)21-8-9-22-27-23(11-13-30(21,22)5)29(4)12-10-20(33)14-19(29)15-24(27)34/h10,12,14,18,21-25,27,34H,8-9,11,13,15-17H2,1-7H3/t18-,21+,22-,23-,24+,25-,27-,29-,30+,31+,32-/m0/s1
InChI Key GOWJWMZOBOZFNW-ISKDIGRJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O6S
Molecular Weight 558.80 g/mol
Exact Mass 558.30151036 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.82
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of S-methyl 2-[(1S,3S,5R)-3-[(1S)-1-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9756 97.56%
Caco-2 - 0.7672 76.72%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7287 72.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8009 80.09%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9212 92.12%
P-glycoprotein inhibitior + 0.7675 76.75%
P-glycoprotein substrate + 0.6935 69.35%
CYP3A4 substrate + 0.7533 75.33%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.6423 64.23%
CYP2C9 inhibition - 0.8209 82.09%
CYP2C19 inhibition - 0.7721 77.21%
CYP2D6 inhibition - 0.9264 92.64%
CYP1A2 inhibition - 0.7940 79.40%
CYP2C8 inhibition + 0.6885 68.85%
CYP inhibitory promiscuity - 0.9174 91.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4618 46.18%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9401 94.01%
Skin irritation - 0.5725 57.25%
Skin corrosion - 0.9072 90.72%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7408 74.08%
skin sensitisation - 0.8266 82.66%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7661 76.61%
Acute Oral Toxicity (c) III 0.4595 45.95%
Estrogen receptor binding + 0.7154 71.54%
Androgen receptor binding + 0.8070 80.70%
Thyroid receptor binding + 0.6046 60.46%
Glucocorticoid receptor binding + 0.7970 79.70%
Aromatase binding + 0.7687 76.87%
PPAR gamma + 0.7215 72.15%
Honey bee toxicity - 0.7656 76.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.36% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.65% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.63% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.10% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.38% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.65% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.59% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.02% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.86% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.30% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.55% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 85.41% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.25% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.10% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.60% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.28% 94.45%
CHEMBL325 Q13547 Histone deacetylase 1 81.63% 95.92%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.36% 85.31%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.66% 97.28%

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 132540591
LOTUS LTS0194178
wikiData Q105014635