Ramonanin A, (rel)-

Details

• Internal ID: 42644128-f2a4-4392-bcc1-e2649290cde1
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 2-methoxy-4-[(1R,2'R,3S,5'S,6R)-1,3,5'-tris(4-hydroxy-3-methoxyphenyl)-3'-methylidenespiro[3,4,5,7-tetrahydro-1H-2-benzofuran-6,4'-oxolane]-2'-yl]phenol
• SMILES (Canonical): COC1=C(C=CC(=C1)C2C(=C)C3(CCC4=C(C3)C(OC4C5=CC(=C(C=C5)O)OC)C6=CC(=C(C=C6)O)OC)C(O2)C7=CC(=C(C=C7)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@@H]2C(=C)[C@]3(CCC4=C(C3)[C@H](O[C@H]4C5=CC(=C(C=C5)O)OC)C6=CC(=C(C=C6)O)OC)[C@@H](O2)C7=CC(=C(C=C7)O)OC)O
• InChI: InChI=1S/C40H40O10/c1-21-36(22-6-10-28(41)32(16-22)45-2)50-39(25-9-13-31(44)35(19-25)48-5)40(21)15-14-26-27(20-40)38(24-8-12-30(43)34(18-24)47-4)49-37(26)23-7-11-29(42)33(17-23)46-3/h6-13,16-19,36-39,41-44H,1,14-15,20H2,2-5H3/t36-,37-,38+,39-,40+/m0/s1
• InChI Key: GVLSMMAPMUCRRO-OQZGELFMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₀O₁₀
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.26214747 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 5.10

Synonyms

• CHEBI:68065
• Ramonanin A
• CHEMBL1782125
• SCHEMBL15334802
• Q27136558

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.32%	96.09%
CHEMBL3438	Q05513	Protein kinase C zeta	92.36%	88.48%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.19%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.43%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.22%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.45%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.69%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.64%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.47%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.63%	99.15%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.96%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%

Plants that contains it

• Guaiacum officinale

Cross-Links

• PubChem: 45275140
• LOTUS: LTS0043007
• wikiData: Q27136558