Coronarin E

Details

• Internal ID: 0e7d8c42-72ca-4c84-9a27-1f5accf585f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan
• SMILES (Canonical): CC1(CCCC2(C1CCC(=C)C2C=CC3=COC=C3)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=COC=C3)(C)C
• InChI: InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1
• InChI Key: QXVXYNOIXUIXBI-NDLVVHCESA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.214015512 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 6.20

Synonyms

• 117591-81-8
• 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan
• Coranorin E
• CHEMBL109252
• HY-N3633
• 3-(Ethoxy(ethyl)amino)propan-1-ol
• AKOS032948621
• CS-0023969

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	97.71%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.29%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.00%	97.09%
CHEMBL2039	P27338	Monoamine oxidase B	89.52%	92.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.47%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	88.00%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.75%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.10%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	85.57%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.49%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.72%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%

Plants that contains it

• Acacia linarioides
• Aframomum aulacocarpos
• Alpinia chinensis
• Anadenanthera colubrina
• Aquilegia viridiflora
• Astragalus kabadianus
• Brombya platynema
• Cerbera odollam
• Cichorium endivia
• Clinopodium gracile
• Coelogyne prolifera
• Curcuma comosa
• Daphne arisanensis
• Denhamia disperma
• Guadua angustifolia
• Hedychium coronarium
• Hedychium gardnerianum
• Hedychium spicatum
• Jaborosa leucotricha
• Kiggelaria africana
• Lippia abyssinica
• Lupinus luteus
• Morinda morindoides
• Perymenium jelskii
• Phenax angustifolius
• Potentilla candicans
• Prunus mahaleb
• Rhamnus cathartica
• Rhamnus formosana
• Senecio ruwenzoriensis
• Senna didymobotrya
• Spiraea formosana
• Strychnos elaeocarpa
• Strychnos wallichiana
• Tinadendron noumeanum
• Trichilia havanensis
• Tripterospermum lanceolatum
• Vachellia leucophloea
• Veronica liwanensis
• Viburnum betulifolium

Cross-Links

• PubChem: 9971144
• NPASS: NPC277525
• ChEMBL: CHEMBL109252
• LOTUS: LTS0167844
• wikiData: Q105229928