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NF 00659A(sub 1)

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 35e7bbb8-6c50-4de9-b783-89ef4c3c309b
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E)-6-methylocta-2,4-dienoate
SMILES (Canonical) CCC(C)C=CC=CC(=O)OC1CCC2(C(CCC3(C2CC(C(=C)C3CC4=C(C(=C(OC4=O)C)C)O)O)C)OC1(C)C)C
SMILES (Isomeric) CCC(C)/C=C/C=C/C(=O)OC1CCC2(C(CCC3(C2CC(C(=C)C3CC4=C(C(=C(OC4=O)C)C)O)O)C)OC1(C)C)C
InChI InChI=1S/C36H52O7/c1-10-21(2)13-11-12-14-31(38)42-29-15-18-36(9)28-20-27(37)23(4)26(19-25-32(39)22(3)24(5)41-33(25)40)35(28,8)17-16-30(36)43-34(29,6)7/h11-14,21,26-30,37,39H,4,10,15-20H2,1-3,5-9H3/b13-11+,14-12+
InChI Key GLJUDWCQRLSFDX-PHEQNACWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H52O7
Molecular Weight 596.80 g/mol
Exact Mass 596.37130399 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 6.30

Synonyms

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(10-hydroxy-8-((4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl)-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho(2,1-b)oxepin-3-yl) (2E,4E)-6-methylocta-2,4-dienoate
[10-hydroxy-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E)-6-methylocta-2,4-dienoate
RefChem:1092345
NF 00659A(sub 1)
Antibiotic NF00659A(sub 1)
169107-90-8
CHEBI:198749

2D Structure

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2D Structure of NF 00659A(sub 1)

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 97.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 93.51% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.76% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.95% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 90.93% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.41% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.13% 96.95%
CHEMBL204 P00734 Thrombin 88.57% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.38% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.20% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.73% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.66% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.60% 89.34%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.11% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.31% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.88% 98.75%
CHEMBL1871 P10275 Androgen Receptor 82.38% 96.43%
CHEMBL3401 O75469 Pregnane X receptor 82.15% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 82.03% 90.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.62% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.51% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 80.90% 97.79%
CHEMBL1977 P11473 Vitamin D receptor 80.44% 99.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.18% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.04% 99.23%

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 54676857
LOTUS LTS0012633
wikiData Q75063022