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[(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 e5b8b813-2cd2-4110-bda2-ae0e9f04447b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50O8S/c1-18(26-16-32(6)30(3,4)41-34(40-26,42-32)17-28(38)43-8)22-9-10-23-29-24(11-12-31(22,23)5)33(7)20(14-25(29)37)13-21(36)15-27(33)39-19(2)35/h13,18,22-27,29,37H,9-12,14-17H2,1-8H3/t18-,22-,23-,24-,25+,26+,27-,29+,31-,32+,33+,34-/m0/s1
InChI Key KUCBQRRCOMIUPW-HNYPUHCMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H50O8S
Molecular Weight 618.80 g/mol
Exact Mass 618.32263972 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.59
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 [(1S,7R,8R,9S,10S,13S,14S,17S)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 + 0.9749 97.49%
Caco-2 - 0.7953 79.53%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7435 74.35%
OATP2B1 inhibitior - 0.7196 71.96%
OATP1B1 inhibitior + 0.8159 81.59%
OATP1B3 inhibitior + 0.8644 86.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8304 83.04%
P-glycoprotein inhibitior + 0.8017 80.17%
P-glycoprotein substrate + 0.6846 68.46%
CYP3A4 substrate + 0.7572 75.72%
CYP2C9 substrate - 0.7924 79.24%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.5734 57.34%
CYP2C9 inhibition - 0.7739 77.39%
CYP2C19 inhibition - 0.7475 74.75%
CYP2D6 inhibition - 0.9157 91.57%
CYP1A2 inhibition - 0.7806 78.06%
CYP2C8 inhibition + 0.6499 64.99%
CYP inhibitory promiscuity - 0.8638 86.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5011 50.11%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9289 92.89%
Skin irritation - 0.5945 59.45%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3787 37.87%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6342 63.42%
skin sensitisation - 0.8383 83.83%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5514 55.14%
Acute Oral Toxicity (c) III 0.4138 41.38%
Estrogen receptor binding + 0.7209 72.09%
Androgen receptor binding + 0.7822 78.22%
Thyroid receptor binding + 0.5210 52.10%
Glucocorticoid receptor binding + 0.7580 75.80%
Aromatase binding + 0.7547 75.47%
PPAR gamma + 0.7389 73.89%
Honey bee toxicity - 0.6788 67.88%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 0.9924 99.24%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.41% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.89% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.32% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 91.76% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.77% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.59% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.55% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.51% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.03% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.64% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.21% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.95% 97.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.59% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.45% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.86% 99.17%
CHEMBL325 Q13547 Histone deacetylase 1 82.83% 95.92%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%

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 163048928
LOTUS LTS0215507
wikiData Q105146070