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8-Ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone

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 cfcac584-12ec-49f7-80ec-415c09454d8c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives
IUPAC Name 8-ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone
SMILES (Canonical) CCOC1CC(=O)C2(C3CCC4(C(=O)OC5(C46C7C(=O)C(C3CC8C2(C1)O8)(O6)OCC9C7(CC5OC9=O)C)C)O)C
SMILES (Isomeric) CCOC1CC(=O)C2(C3CCC4(C(=O)OC5(C46C7C(=O)C(C3CC8C2(C1)O8)(O6)OCC9C7(CC5OC9=O)C)C)O)C
InChI InChI=1S/C30H36O11/c1-5-36-13-8-17(31)25(3)14-6-7-27(35)23(34)40-26(4)19-11-24(2)16(22(33)38-19)12-37-29(21(32)20(24)30(26,27)41-29)15(14)9-18-28(25,10-13)39-18/h13-16,18-20,35H,5-12H2,1-4H3
InChI Key MHHHJVJSZBKXRH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O11
Molecular Weight 572.60 g/mol
Exact Mass 572.22576196 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 1.01
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-Ethoxy-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacontane-10,16,25,30-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9660 96.60%
Caco-2 - 0.7508 75.08%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7104 71.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8207 82.07%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7758 77.58%
P-glycoprotein inhibitior + 0.7067 70.67%
P-glycoprotein substrate + 0.7071 70.71%
CYP3A4 substrate + 0.7366 73.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.6906 69.06%
CYP2C9 inhibition - 0.7825 78.25%
CYP2C19 inhibition - 0.7854 78.54%
CYP2D6 inhibition - 0.9527 95.27%
CYP1A2 inhibition - 0.8953 89.53%
CYP2C8 inhibition + 0.6782 67.82%
CYP inhibitory promiscuity - 0.9634 96.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6267 62.67%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.6608 66.08%
Skin corrosion - 0.9273 92.73%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5694 56.94%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5306 53.06%
skin sensitisation - 0.9108 91.08%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.7925 79.25%
Acute Oral Toxicity (c) I 0.4546 45.46%
Estrogen receptor binding + 0.7857 78.57%
Androgen receptor binding + 0.7874 78.74%
Thyroid receptor binding + 0.5580 55.80%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.7569 75.69%
PPAR gamma + 0.6409 64.09%
Honey bee toxicity - 0.6356 63.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9499 94.99%

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 97.75% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.34% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.65% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 92.78% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.62% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 90.85% 91.49%
CHEMBL2996 Q05655 Protein kinase C delta 88.22% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.06% 97.14%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.18% 96.39%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.82% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.80% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 86.44% 97.05%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.37% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 85.69% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.47% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.11% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.79% 95.71%
CHEMBL2581 P07339 Cathepsin D 84.45% 98.95%
CHEMBL3837 P07711 Cathepsin L 84.35% 96.61%
CHEMBL1871 P10275 Androgen Receptor 84.12% 96.43%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.58% 91.24%
CHEMBL5957 P21589 5'-nucleotidase 83.22% 97.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.09% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 82.96% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.35% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.28% 89.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.44% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.12% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 80.95% 95.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.78% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 80.35% 92.50%

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.
Physalis minima

Cross-Links

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PubChem 162940270
LOTUS LTS0000442
wikiData Q105163808