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[17-[1-(4-Acetyloxy-4,5,5-trimethyloxolan-2-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 64735d1c-dc69-47ae-8777-6f9aca6c5d61
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [17-[1-(4-acetyloxy-4,5,5-trimethyloxolan-2-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) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C5CC(C(O5)(C)C)(C)OC(=O)C
SMILES (Isomeric) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)OC(=O)C)C)C5CC(C(O5)(C)C)(C)OC(=O)C
InChI InChI=1S/C32H46O6/c1-18(27-17-32(8,37-20(3)34)29(4,5)38-27)23-9-10-24-28-25(12-14-31(23,24)7)30(6)13-11-22(35)15-21(30)16-26(28)36-19(2)33/h11,13,15,18,23-28H,9-10,12,14,16-17H2,1-8H3
InChI Key RFAWZROSQFHERW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O6
Molecular Weight 526.70 g/mol
Exact Mass 526.32943918 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-[1-(4-Acetyloxy-4,5,5-trimethyloxolan-2-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 + 0.9941 99.41%
Caco-2 - 0.6924 69.24%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7678 76.78%
OATP2B1 inhibitior - 0.8646 86.46%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior - 0.2140 21.40%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9268 92.68%
P-glycoprotein inhibitior + 0.8435 84.35%
P-glycoprotein substrate + 0.5177 51.77%
CYP3A4 substrate + 0.7472 74.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9049 90.49%
CYP3A4 inhibition - 0.6995 69.95%
CYP2C9 inhibition - 0.7756 77.56%
CYP2C19 inhibition - 0.8008 80.08%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.6326 63.26%
CYP2C8 inhibition + 0.6342 63.42%
CYP inhibitory promiscuity - 0.8403 84.03%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5262 52.62%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9226 92.26%
Skin irritation + 0.5159 51.59%
Skin corrosion - 0.9007 90.07%
Ames mutagenesis - 0.5227 52.27%
Human Ether-a-go-go-Related Gene inhibition + 0.8093 80.93%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5213 52.13%
skin sensitisation - 0.7786 77.86%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6089 60.89%
Acute Oral Toxicity (c) III 0.5000 50.00%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding + 0.8241 82.41%
Thyroid receptor binding + 0.5983 59.83%
Glucocorticoid receptor binding + 0.8084 80.84%
Aromatase binding + 0.7540 75.40%
PPAR gamma + 0.6812 68.12%
Honey bee toxicity - 0.7279 72.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9969 99.69%

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 96.52% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.43% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.24% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.59% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.64% 93.04%
CHEMBL226 P30542 Adenosine A1 receptor 93.28% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.96% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.24% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.64% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.29% 94.08%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.41% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.25% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.08% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.86% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.26% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 84.23% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.96% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.50% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.56% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.47% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 80.68% 94.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.47% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.46% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.09% 95.89%

Plants that contains it

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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

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PubChem 14160331
LOTUS LTS0109537
wikiData Q105235262