Eurycomanol

Details

• Internal ID: 4ff15347-8d46-432c-be25-53095cdab6a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: (1R,4R,5R,7R,8R,11R,13S,16S,17S,18S,19R)-4,5,7,8,16,17-hexahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
• SMILES (Canonical): CC1=CC(C(C2(C1CC3C45C2C(C(C(=C)C4(C(C(=O)O3)O)O)O)(OC5)O)C)O)O
• SMILES (Isomeric): CC1=C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)(OC5)O)C)O)O
• InChI: InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9-14,16,21-24,26-27H,2,5-6H2,1,3H3/t9-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1
• InChI Key: QPHFGJSVJHRLFM-KKSWBDSZSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₉
• Molecular Weight: 410.40 g/mol
• Exact Mass: 410.15768240 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -3.10

Synonyms

• 84633-28-3
• (1beta,2alpha,11beta,12alpha,15beta)-11,20-Epoxy-1,2,11,12,14,15-hexahydroxypicrasa-3,13(21)-dien-16-one
• (1R,4R,5R,7R,8R,11R,13S,16S,17S,18S,19R)-4,5,7,8,16,17-hexahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-9-one
• Picrasa-3,13(21)-dien-16-one, 11,20-epoxy-1,2,11,12,14,15-hexahydroxy-, (1beta,2alpha,11beta,12alpha,15beta)-

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	95.30%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.09%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.23%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.15%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.97%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.85%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.92%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.72%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.10%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.75%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Aralidium pinnatifidum
• Bersama swinnyi
• Blainvillea acmella
• Euphorbia resinifera
• Eurycoma longifolia
• Geigeria schinzii
• Goniothalamus undulatus
• Gymnospermium kiangnanensis
• Helichrysum sutherlandii
• Hemionitis marantae
• Lophocereus marginatus
• Nemuaron vieillardii
• Ophryosporus charua
• Oreomecon radicata
• Pachycereus pringlei
• Picea laxa
• Prosopis kuntzei
• Pteris leptophylla
• Stenocereus thurberi
• Vitex negundo

Cross-Links

• PubChem: 14396865
• NPASS: NPC116018
• LOTUS: LTS0273283
• wikiData: Q104394972