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Muricellasteroid E

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 7a8fcb72-6dfb-43b5-b458-92acb69387ac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name [(2R,3R)-2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-[(4-hydroxyphenyl)methoxy]-6-methylheptan-3-yl] acetate
SMILES (Canonical) CC(C)CCC(C(C)(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OCC5=CC=C(C=C5)O)OC(=O)C
SMILES (Isomeric) CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OCC5=CC=C(C=C5)O)OC(=O)C
InChI InChI=1S/C36H52O5/c1-23(2)7-16-33(41-24(3)37)36(6,40-22-25-8-11-27(38)12-9-25)32-15-14-30-29-13-10-26-21-28(39)17-19-34(26,4)31(29)18-20-35(30,32)5/h8-9,11-12,21,23,29-33,38H,7,10,13-20,22H2,1-6H3/t29-,30-,31-,32-,33+,34-,35-,36+/m0/s1
InChI Key CUBBKDFGCLSIAB-CWJZREIESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O5
Molecular Weight 564.80 g/mol
Exact Mass 564.38147475 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 7.80
Atomic LogP (AlogP) 8.18
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Muricellasteroid E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9959 99.59%
Caco-2 - 0.7161 71.61%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.9052 90.52%
OATP2B1 inhibitior - 0.7190 71.90%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior - 0.2300 23.00%
MATE1 inhibitior + 0.6000 60.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.8460 84.60%
P-glycoprotein substrate + 0.5585 55.85%
CYP3A4 substrate + 0.7797 77.97%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8854 88.54%
CYP3A4 inhibition - 0.7445 74.45%
CYP2C9 inhibition - 0.6765 67.65%
CYP2C19 inhibition - 0.7753 77.53%
CYP2D6 inhibition - 0.9067 90.67%
CYP1A2 inhibition - 0.7327 73.27%
CYP2C8 inhibition + 0.6035 60.35%
CYP inhibitory promiscuity - 0.7616 76.16%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6156 61.56%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9335 93.35%
Skin irritation - 0.5810 58.10%
Skin corrosion - 0.9702 97.02%
Ames mutagenesis - 0.7391 73.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7683 76.83%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8537 85.37%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8955 89.55%
Acute Oral Toxicity (c) III 0.5735 57.35%
Estrogen receptor binding + 0.8420 84.20%
Androgen receptor binding + 0.8768 87.68%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.8621 86.21%
Aromatase binding + 0.7492 74.92%
PPAR gamma + 0.7145 71.45%
Honey bee toxicity - 0.7288 72.88%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.34% 97.25%
CHEMBL2581 P07339 Cathepsin D 98.73% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.56% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.75% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 96.10% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.27% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.26% 90.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.14% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.65% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.54% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.10% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.58% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.18% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.75% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.94% 95.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.72% 85.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.78% 89.67%
CHEMBL2535 P11166 Glucose transporter 84.53% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.71% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.81% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.20% 93.18%
CHEMBL226 P30542 Adenosine A1 receptor 81.49% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.17% 94.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.85% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.85% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.72% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.10% 90.71%

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.
Pulicaria undulata subsp. undulata
Pyrus communis

Cross-Links

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PubChem 53483753
NPASS NPC257350