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Naphterpin

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 957577de-22ce-40a1-bce2-70fec9cb0252
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (4aS,12bR)-8,10-dihydroxy-2,5,5,9-tetramethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
SMILES (Canonical) CC1=CC2C(CC1)C(OC3=C2C(=O)C4=CC(=C(C(=C4C3=O)O)C)O)(C)C
SMILES (Isomeric) CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C(=O)C4=CC(=C(C(=C4C3=O)O)C)O)(C)C
InChI InChI=1S/C21H22O5/c1-9-5-6-13-11(7-9)16-18(24)12-8-14(22)10(2)17(23)15(12)19(25)20(16)26-21(13,3)4/h7-8,11,13,22-23H,5-6H2,1-4H3/t11-,13+/m1/s1
InChI Key GTEXXGIEZVKSLH-YPMHNXCESA-N
Popularity 26 references in papers

Physical and Chemical Properties

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Molecular Formula C21H22O5
Molecular Weight 354.40 g/mol
Exact Mass 354.14672380 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 3.70

Synonyms

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128505-88-4
(4aS,12bR)-8,10-dihydroxy-2,5,5,9-tetramethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
(4aS-cis)-3,4a,5,12b-Tetrahydro-8,10-dihydroxy-2,5,5,9-tetramethyl-4H-benzo(d)naphtho(2,3-b)pyran-7,12-dione
4H-Benzo(d)naphtho(2,3-b)pyran-7,12-dione, 3,4a,5,12b-tetrahydro-8,10-dihydroxy-2,5,5,9-tetramethyl-
NSC640155
DTXSID30155916
NSC-640155

2D Structure

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2D Structure of Naphterpin

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 99.32% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.03% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.43% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.74% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.67% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 94.59% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.89% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.87% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.65% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.21% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.92% 92.94%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.58% 91.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.79% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.52% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.97% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.81% 97.09%
CHEMBL1871 P10275 Androgen Receptor 83.73% 96.43%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.98% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.33% 94.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.13% 80.96%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.81% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.55% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 81.41% 93.18%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.62% 83.10%

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.
There are no matching plants.

Cross-Links

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PubChem 124960
LOTUS LTS0237491
wikiData Q83023906