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Talarolutin B

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 26f09023-783f-428d-968f-561e5b707814
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1R,2S,3S,5R,7S,10R,14R)-3,5-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-16-one
SMILES (Canonical) CC1CC(=O)C2=C(O1)OC3(CCC4C(C(CC(C4(C3C2)C)O)O)(C)C)C
SMILES (Isomeric) C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)([C@H](C[C@H](C4(C)C)O)O)C)C
InChI InChI=1S/C21H32O5/c1-11-8-13(22)12-9-15-20(4,26-18(12)25-11)7-6-14-19(2,3)16(23)10-17(24)21(14,15)5/h11,14-17,23-24H,6-10H2,1-5H3/t11-,14+,15+,16-,17+,20-,21+/m1/s1
InChI Key IUVZTUKGYOYDHT-XMEPTYLDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H32O5
Molecular Weight 364.50 g/mol
Exact Mass 364.22497412 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Talarolutin B

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 91.21% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.89% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.61% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.56% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.83% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.66% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.12% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.60% 89.05%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.20% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.68% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 83.36% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.18% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 82.65% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.50% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.34% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%

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 132529126
LOTUS LTS0072219
wikiData Q77559950