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(1S,2R,13R,16R,17R,19S,20S,22R,25R,27R)-22-[(2R)-3,3-dimethyloxiran-2-yl]-1,2,24,24-tetramethyl-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-tetraen-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 29408a9f-e180-41b5-bf77-597bb7360141
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,13R,16R,17R,19S,20S,22R,25R,27R)-22-[(2R)-3,3-dimethyloxiran-2-yl]-1,2,24,24-tetramethyl-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-tetraen-16-ol
SMILES (Canonical) CC1(C2C(C3C4(O3)C(O2)CCC5(C4(CCC6C5(C7=C(C6)C8=CC=CC=C8N7)C)O)C)OC(O1)C9C(O9)(C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@H]3[C@]4([C@]1(CC[C@H]5[C@]2(C6=C(C5)C7=CC=CC=C7N6)C)O)[C@@H](O4)[C@@H]8[C@@H](O3)C(O[C@@H](O8)[C@H]9C(O9)(C)C)(C)C
InChI InChI=1S/C32H41NO6/c1-27(2)23-21(36-26(39-27)25-28(3,4)37-25)24-32(38-24)20(35-23)12-13-29(5)30(6)16(11-14-31(29,32)34)15-18-17-9-7-8-10-19(17)33-22(18)30/h7-10,16,20-21,23-26,33-34H,11-15H2,1-6H3/t16-,20-,21+,23-,24+,25+,26-,29+,30+,31-,32-/m1/s1
InChI Key XTBDVXSMPXFDAU-MIZBCAHKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H41NO6
Molecular Weight 535.70 g/mol
Exact Mass 535.29338803 g/mol
Topological Polar Surface Area (TPSA) 88.80 Ų
XlogP 3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,13R,16R,17R,19S,20S,22R,25R,27R)-22-[(2R)-3,3-dimethyloxiran-2-yl]-1,2,24,24-tetramethyl-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-tetraen-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
CHEMBL1951 P21397 Monoamine oxidase A 98.34% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.56% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.58% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 88.25% 94.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.54% 94.62%
CHEMBL4302 P08183 P-glycoprotein 1 86.57% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.69% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.02% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.71% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.65% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.39% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL2581 P07339 Cathepsin D 83.43% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.86% 90.17%
CHEMBL206 P03372 Estrogen receptor alpha 82.83% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 82.77% 98.59%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.84% 94.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.00% 92.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.86% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.76% 92.62%

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 163186064
LOTUS LTS0217293
wikiData Q105341424