Rhodexin B

Details

• Internal ID: 3c954059-7abe-4b5e-81be-f6a930dce841
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: 3-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
• SMILES (Canonical): CC12CCC(CC1CCC3C2CCC4(C3(CC=C4C5=CC(=O)OC5)O)C)O
• SMILES (Isomeric): CC12CCC(CC1CCC3C2CCC4(C3(CC=C4C5=CC(=O)OC5)O)C)O
• InChI: InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h7,11,15-16,18-19,24,26H,3-6,8-10,12-13H2,1-2H3
• InChI Key: YGABECOLNBBTLH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.90

Synonyms

• 3,14-dihydroxycarda-16,20(22)-dienolide
• Rhodexin
• 3-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
• RHODEXIN B
• NSC-160845
• NSC160845
• DTXSID20950290

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
CHEMBL1994	P08235	Mineralocorticoid receptor	95.48%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.37%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.44%	97.25%
CHEMBL1871	P10275	Androgen Receptor	92.38%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.48%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.06%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	86.51%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.87%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.26%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.76%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.80%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	80.91%	94.75%

Plants that contains it

• Dipcadi glaucum
• Ornithogalum arcuatum
• Rohdea japonica

Cross-Links

• PubChem: 293736
• LOTUS: LTS0184708
• wikiData: Q105347928