Grayanotoxin XVIII

Details

• Internal ID: ce545608-2eea-4db8-877a-11239045790e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,3R,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol
• SMILES (Canonical): CC1(C(CC2C1(C(CC34CC(CCC3C2=C)C(C4)(C)O)O)O)O)C
• SMILES (Isomeric): C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O)O
• InChI: InChI=1S/C20H32O4/c1-11-13-6-5-12-8-19(13,10-18(12,4)23)9-16(22)20(24)14(11)7-15(21)17(20,2)3/h12-16,21-24H,1,5-10H2,2-4H3/t12-,13+,14+,15+,16-,18-,19-,20+/m1/s1
• InChI Key: AHMSDGIIEDDLQI-IQDQMAIWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.30

Synonyms

• 70474-76-9
• grayanotoxin-XVIII
• CHEMBL453541
• AKOS040734486
• (1R,3S,4R,6S,8S,10R,13R,14R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14-tetrol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.11%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.35%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.15%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.84%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.91%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.56%	97.25%

Plants that contains it

• Pieris japonica

Cross-Links

• PubChem: 44559345
• LOTUS: LTS0266797
• wikiData: Q104912324