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[17-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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 6c4ecbd6-ca2a-4fe0-879c-ce9cb6c349e4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [17-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H48O8S/c1-19(26-17-32(7)29(3,4)41-34(40-26,42-32)18-27(37)43-8)33(38)14-11-24-28-23(10-13-31(24,33)6)30(5)12-9-22(36)15-21(30)16-25(28)39-20(2)35/h9,12,15,19,23-26,28,38H,10-11,13-14,16-18H2,1-8H3
InChI Key DSBKDUUOWLCCKS-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 4.40
Atomic LogP (AlogP) 5.51
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-hydroxy-10,13-dimethyl-3-oxo-17-[1-[5,6,6-trimethyl-1-(2-methylsulfanyl-2-oxoethyl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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 + 0.9815 98.15%
Caco-2 - 0.7898 78.98%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7510 75.10%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.7919 79.19%
OATP1B3 inhibitior - 0.2300 23.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.9785 97.85%
P-glycoprotein inhibitior + 0.8223 82.23%
P-glycoprotein substrate + 0.6875 68.75%
CYP3A4 substrate + 0.7409 74.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9038 90.38%
CYP3A4 inhibition - 0.5757 57.57%
CYP2C9 inhibition - 0.7018 70.18%
CYP2C19 inhibition - 0.6957 69.57%
CYP2D6 inhibition - 0.9218 92.18%
CYP1A2 inhibition - 0.7810 78.10%
CYP2C8 inhibition + 0.7723 77.23%
CYP inhibitory promiscuity - 0.8623 86.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5366 53.66%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9259 92.59%
Skin irritation - 0.6120 61.20%
Skin corrosion - 0.9184 91.84%
Ames mutagenesis - 0.5798 57.98%
Human Ether-a-go-go-Related Gene inhibition + 0.8116 81.16%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6892 68.92%
skin sensitisation - 0.8435 84.35%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6221 62.21%
Acute Oral Toxicity (c) III 0.3821 38.21%
Estrogen receptor binding + 0.7741 77.41%
Androgen receptor binding + 0.8051 80.51%
Thyroid receptor binding + 0.5826 58.26%
Glucocorticoid receptor binding + 0.7976 79.76%
Aromatase binding + 0.7365 73.65%
PPAR gamma + 0.7414 74.14%
Honey bee toxicity - 0.6849 68.49%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5150 51.50%
Fish aquatic toxicity + 0.9934 99.34%

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 98.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.51% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.02% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.70% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.11% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 91.81% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.55% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.70% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.55% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.83% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.62% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.56% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.54% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.44% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.26% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.87% 95.56%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.45% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 84.47% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.92% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.90% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.75% 94.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.80% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.69% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.30% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.23% 95.50%

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 14311987
LOTUS LTS0110387
wikiData Q104987757