rubriflorin A

Details

• Internal ID: 7c0d93d0-1ee1-44d4-960d-797d58067ab6
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: methyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,16R,17R,20S,22R,23R,27S)-4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.11,8.116,22.03,7.014,23.016,20.011,27]heptacosan-17-yl]acetate
• SMILES (Canonical): CC1C2C3C(C(C(=O)O3)C)OC45C2C(C1=O)(CCC6(O4)CC78C(CC(C6C5=O)O7)C(OC8CC(=O)OC)(C)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@H](C(=O)O3)C)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)C[C@]78[C@@H](C[C@H]([C@H]6C5=O)O7)C(O[C@@H]8CC(=O)OC)(C)C)C
• InChI: InChI=1S/C30H38O10/c1-12-18-21-20(13(2)25(34)36-21)39-30-22(18)27(5,23(12)32)7-8-28(40-30)11-29-15(9-14(37-29)19(28)24(30)33)26(3,4)38-16(29)10-17(31)35-6/h12-16,18-22H,7-11H2,1-6H3/t12-,13-,14+,15-,16+,18+,19-,20+,21+,22-,27-,28-,29+,30-/m0/s1
• InChI Key: WBQRNKRTGAKXNI-DATCFSHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₀
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.24649740 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.30

Synonyms

• CHEMBL388392

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.36%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.50%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.47%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.02%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.67%	91.07%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.47%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	86.44%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	85.83%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.74%	95.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	85.43%	94.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.33%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.80%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.45%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.41%	100.00%
CHEMBL233	P35372	Mu opioid receptor	83.20%	97.93%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.74%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.25%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.04%	97.25%

Plants that contains it

• Schisandra rubriflora

Cross-Links

• PubChem: 16736657
• LOTUS: LTS0202600
• wikiData: Q105300940