Soraphen A

Details

• Internal ID: aa8cc295-c031-49d5-b4cf-a1eaa5310d89
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
• SMILES (Canonical): CC1C=CC(C(CCCCC(OC(=O)C(C2(C(C(C(C1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC
• SMILES (Isomeric): C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC
• InChI: InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29+/m0/s1
• InChI Key: WPMGNXPRKGXGBO-OFQQMTDKSA-N
• Popularity: 51 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₈
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.30361836 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.50

Synonyms

• 122547-72-2
• CHEBI:9200
• (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
• (1R,2S,5S,10S,11R,12Z,14S,15S,16S,17S,18R)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
• S1A
• 3jrx
• Soraphen A1.alpha.
• SCHEMBL975745
• CHEMBL1235782
• US11375716, Soraphen A
• DTXSID00869674
• 1w96
• BDBM559872
• (1S,2S,3E,5R,6S,11S,14S,15R,16R,17S,18S)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
• Q21051153
• (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one (non-preferred name)
• 4,19-Dioxabicyclo[13.3.1]nonadec-12-en-3-one, 1,17-dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-, (1R,2S,5S,10S,11R,12E,14S,15S,16S,17S,18R)-

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	98.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.52%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.92%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.88%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.02%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	87.59%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.93%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.76%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.38%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.37%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.63%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	84.25%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.49%	85.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.03%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.02%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.34%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5281897
• LOTUS: LTS0068053
• wikiData: Q21051153