Ryanadol

Details

• Internal ID: 25e0c199-fcf3-4c7f-9ea6-9c3cd242d7fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) 1H-pyrrole-2-carboxylate
• SMILES (Canonical): CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
• SMILES (Isomeric): CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O
• InChI: InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3
• InChI Key: JJSYXNQGLHBRRK-UHFFFAOYSA-N
• Popularity: 2,899 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₅NO₉
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.23118169 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: -0.50

Synonyms

• 15662-33-6
• CHEMBL308183
• NSC114572
• Ryanadol
• NSC-114572
• Ryanodine Derivative
• 10-epi-hydroxy-Ryanodine
• 3-(1H-pyrrole-2-carboxylate)
• DTXSID20860168
• BDBM50051434
• FT-0630429
• J-009322
• 4,6,7,8a,8b,9a-Hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate

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	98.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.50%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.77%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.54%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.71%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.56%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.45%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.27%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.61%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.10%	100.00%
CHEMBL4072	P07858	Cathepsin B	81.65%	93.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.20%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.97%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.05%	93.03%

Plants that contains it

• Ryania speciosa

Cross-Links

• PubChem: 5114
• LOTUS: LTS0217759
• wikiData: Q105129882