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(1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-5,15-dihydroxy-14-methoxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-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 a89e0485-63eb-4cd5-9449-be9bef8757b5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Physalins and derivatives
IUPAC Name (1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-5,15-dihydroxy-14-methoxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
SMILES (Canonical) CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8(CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)OC)O)OCC2C(=O)O3)C
SMILES (Isomeric) C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@@]6(C(=O)O4)O)C)OC)O)OC[C@H]2C(=O)O3)C
InChI InChI=1S/C29H34O11/c1-23-11-18-25(3)29-19(23)20(32)28(40-29,37-12-15(23)21(33)38-18)14-10-17(31)27(36-4)8-5-6-16(30)24(27,2)13(14)7-9-26(29,35)22(34)39-25/h5-6,13-15,17-19,31,35H,7-12H2,1-4H3/t13-,14+,15-,17+,18+,19-,23+,24-,25-,26-,27-,28+,29-/m0/s1
InChI Key PKBKMEUABLQCJI-PODXOSIASA-N
Popularity 0 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) 155.00 Ų
XlogP -0.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,5R,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-5,15-dihydroxy-14-methoxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL4040 P28482 MAP kinase ERK2 98.70% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.44% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.15% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL1871 P10275 Androgen Receptor 92.16% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.01% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.30% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.15% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.01% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.44% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.38% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.86% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.20% 94.80%
CHEMBL2581 P07339 Cathepsin D 81.64% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.88% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.62% 94.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.52% 97.79%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.15% 91.24%

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
Physalis minima

Cross-Links

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PubChem 154497215
LOTUS LTS0275409
wikiData Q105210289