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(1S,2R,13R,16S,17S,19R,20S,22R,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol

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 f6eedeaa-9a42-415b-95ec-a32426c67864
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,13R,16S,17S,19R,20S,22R,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol
SMILES (Canonical) CC(=CC1OC2C(C(O1)(C)C)OC3=CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=CC=CC=C78)C)C)C
SMILES (Isomeric) CC(=C[C@@H]1O[C@@H]2[C@@H]3[C@@]4(O3)C(=CC[C@@]5([C@]4(CC[C@H]6[C@]5(C7=C(C6)C8=CC=CC=C8N7)C)O)C)O[C@@H]2C(O1)(C)C)C
InChI InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26+,27-,29+,30+,31+,32+/m1/s1
InChI Key LUGOSEHTWGECJM-GWHBFMDSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H39NO5
Molecular Weight 517.70 g/mol
Exact Mass 517.28282334 g/mol
Topological Polar Surface Area (TPSA) 76.20 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,13R,16S,17S,19R,20S,22R,25S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9,27-pentaen-16-ol

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.65% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.76% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.75% 88.56%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.42% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.32% 94.08%
CHEMBL221 P23219 Cyclooxygenase-1 90.18% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 89.76% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 89.64% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.27% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.04% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.22% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.73% 95.93%
CHEMBL2581 P07339 Cathepsin D 85.63% 98.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.22% 96.39%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.16% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.97% 90.08%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.81% 91.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.24% 97.25%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.85% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.26% 92.62%
CHEMBL206 P03372 Estrogen receptor alpha 82.04% 97.64%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.47% 100.00%
CHEMBL5028 O14672 ADAM10 81.02% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162852499
LOTUS LTS0058529
wikiData Q105157411