rhodomolin B

Details

• Internal ID: 858358e0-2c87-4a8d-a035-d51b201834eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: [(1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-3,4,6,7,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1C2CCC3C1(CC(C4(C(C3=C)C(C(C4(C)C)O)O)O)O)CC2(C)O
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)[C@@H]([C@@H](C4(C)C)O)O)O)O)C[C@@]2(C)O
• InChI: InChI=1S/C22H34O7/c1-10-12-6-7-13-18(29-11(2)23)21(12,9-20(13,5)27)8-14(24)22(28)15(10)16(25)17(26)19(22,3)4/h12-18,24-28H,1,6-9H2,2-5H3/t12-,13+,14+,15+,16-,17-,18+,20+,21-,22+/m0/s1
• InChI Key: ZVWWJWGGVAZKLX-ZDFGDWHJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₇
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.23045342 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -0.10

Synonyms

• CHEMBL464147

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	98.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.80%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.36%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.13%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.04%	91.24%
CHEMBL2581	P07339	Cathepsin D	86.52%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.11%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.95%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.25%	91.19%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.94%	82.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.41%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.34%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.13%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%

Plants that contains it

• Rhododendron catawbiense
• Rhododendron molle

Cross-Links

• PubChem: 11269868
• LOTUS: LTS0032545
• wikiData: Q105384711