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(1R,2R,4R,6S,8S,11R,12S,15S,18S,19R,20S,21R,23R,26S)-15-hydroxy-8-methoxy-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 ea5d0940-62ba-4522-8de7-458f5651c68a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives
IUPAC Name (1R,2R,4R,6S,8S,11R,12S,15S,18S,19R,20S,21R,23R,26S)-15-hydroxy-8-methoxy-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)
SMILES (Isomeric)
InChI InChI=1S/C29H34O11/c1-23-10-18-25(3)29-19(23)20(31)28(40-29,36-11-15(23)21(32)37-18)14-8-17-27(38-17)9-12(35-4)7-16(30)24(27,2)13(14)5-6-26(29,34)22(33)39-25/h12-15,17-19,34H,5-11H2,1-4H3/t12-,13+,14-,15+,17-,18-,19+,23+,24+,25+,26-,27-,28-,29+/m1/s1
InChI Key CHZSVNLGISWUMU-ODWBZBKASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O11
Molecular Weight 558.60 g/mol
Exact Mass 558.21011190 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R,6S,8S,11R,12S,15S,18S,19R,20S,21R,23R,26S)-15-hydroxy-8-methoxy-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 + 0.9594 95.94%
Caco-2 - 0.7485 74.85%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7378 73.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8262 82.62%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6864 68.64%
BSEP inhibitior + 0.7650 76.50%
P-glycoprotein inhibitior + 0.6618 66.18%
P-glycoprotein substrate + 0.6898 68.98%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.7387 73.87%
CYP2C9 inhibition - 0.8287 82.87%
CYP2C19 inhibition - 0.8841 88.41%
CYP2D6 inhibition - 0.9550 95.50%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.6451 64.51%
CYP inhibitory promiscuity - 0.9859 98.59%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.6906 69.06%
Skin corrosion - 0.9183 91.83%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6101 61.01%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5524 55.24%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7269 72.69%
Acute Oral Toxicity (c) I 0.3835 38.35%
Estrogen receptor binding + 0.7835 78.35%
Androgen receptor binding + 0.7883 78.83%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.7872 78.72%
Aromatase binding + 0.7528 75.28%
PPAR gamma + 0.6697 66.97%
Honey bee toxicity - 0.6153 61.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.8793 87.93%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.56% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.77% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.63% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 94.82% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.45% 91.11%
CHEMBL2039 P27338 Monoamine oxidase B 94.26% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.15% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.44% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 90.40% 97.05%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.93% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 89.43% 97.79%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.47% 96.39%
CHEMBL1937 Q92769 Histone deacetylase 2 88.10% 94.75%
CHEMBL1871 P10275 Androgen Receptor 87.12% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.13% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.49% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.32% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.14% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 84.66% 95.38%
CHEMBL340 P08684 Cytochrome P450 3A4 84.36% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.80% 99.23%
CHEMBL3837 P07711 Cathepsin L 82.91% 96.61%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.56% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.32% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.25% 91.24%
CHEMBL5957 P21589 5'-nucleotidase 81.99% 97.78%
CHEMBL299 P17252 Protein kinase C alpha 81.93% 98.03%
CHEMBL1914 P06276 Butyrylcholinesterase 81.21% 95.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.17% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.05% 82.69%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.76% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.46% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.21% 91.03%

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 angulata

Cross-Links

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PubChem 163039000
LOTUS LTS0163368
wikiData Q104959520