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Penicisulfuranol F

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 cbbdbabc-157f-468e-ad71-4c1388489c89
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H26N2O8S2/c1-23-18(27)21(34-4)10-20(29)14(26)9-8-12(25)16(20)32-24(21)19(28)22(23)17(33-3)11-6-5-7-13(30-2)15(11)31-22/h5-9,12,14,16-17,25-26,29H,10H2,1-4H3/t12-,14-,16+,17-,20+,21-,22+/m1/s1
InChI Key BBMMLEPSNGCFAM-PQJPUEHUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H26N2O8S2
Molecular Weight 510.60 g/mol
Exact Mass 510.11305814 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP -0.10

Synonyms

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Penicisulphuranol F
(2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro(3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino(1,2-b)(1,2)benzoxazine)-1',4'-dione
(2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
RefChem:171034
CHEMBL4097656
CHEBI:206454
(2R,3R,6'aS,7'R,10'R,10'aS,11'aR)-7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulanyl)spiro[3H-1-benzouran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione

2D Structure

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2D Structure of Penicisulfuranol F

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
CHEMBL2581 P07339 Cathepsin D 98.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.51% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.66% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.14% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.83% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.25% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL2535 P11166 Glucose transporter 85.31% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.84% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.70% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.50% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.38% 89.00%
CHEMBL4208 P20618 Proteasome component C5 82.34% 90.00%

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 137660398
LOTUS LTS0082530
wikiData Q104922854