rhodomolin A

Details

• Internal ID: e282803f-a71c-40e2-aa52-020660d9c719
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-7-methoxy-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol
• SMILES (Canonical): CC1(C(C(C2C1(C(CC34CC(C(C3O)CCC4C2=C)(C)O)O)O)OC)O)C
• SMILES (Isomeric): C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O)OC)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O
• InChI: InChI=1S/C21H34O6/c1-10-11-6-7-12-16(23)20(11,9-19(12,4)25)8-13(22)21(26)14(10)15(27-5)17(24)18(21,2)3/h11-17,22-26H,1,6-9H2,2-5H3/t11-,12+,13+,14+,15-,16+,17-,19+,20-,21+/m0/s1
• InChI Key: LVTNTYUMDOSYCN-UNXWYAAGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₆
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.23553880 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: -0.10

Synonyms

• CHEMBL464146

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	95.74%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.64%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.75%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.31%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.81%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.38%	90.17%
CHEMBL1871	P10275	Androgen Receptor	85.33%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.76%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.23%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.36%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.94%	91.11%

Plants that contains it

• Rhododendron catawbiense
• Rhododendron molle

Cross-Links

• PubChem: 11292000
• LOTUS: LTS0160145
• wikiData: Q105158063