Rhodojaponin-III

Details

• Internal ID: a38bbd30-284b-4521-b3fa-052e7cf62544
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids
• IUPAC Name: (1S,3R,4R,6R,8S,9S,10R,11R,15R,17S)-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecane-3,4,10,15,17-pentol
• SMILES (Canonical): CC1(C2C(O2)C3C1(C(CC45CC(C(C4O)CCC5C3(C)O)(C)O)O)O)C
• SMILES (Isomeric): C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@H]5[C@@H](C4(C)C)O5)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O)O
• InChI: InChI=1S/C20H32O6/c1-16(2)15-12(26-15)13-18(4,24)10-6-5-9-14(22)19(10,8-17(9,3)23)7-11(21)20(13,16)25/h9-15,21-25H,5-8H2,1-4H3/t9?,10-,11+,12-,13-,14-,15-,17+,18+,19-,20+/m0/s1
• InChI Key: VUMZHZYKXUYIHM-LISCSQOCSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₆
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.21988874 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 0.30

Synonyms

• Rhodojaponin-III
• 26342-66-5

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	92.25%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.00%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.38%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.32%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.93%	95.93%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.68%	98.46%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.41%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.05%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.38%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	83.08%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.38%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.36%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.68%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.12%	86.33%

Plants that contains it

• Elliottia paniculata
• Rhododendron catawbiense
• Rhododendron molle

Cross-Links

• PubChem: 3035029
• LOTUS: LTS0175960
• wikiData: Q105297325