(1R,2S,3S,5R,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-4-one

Details

• Internal ID: 2abbb989-4f54-423a-a568-47279ca1c782
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2S,3S,5R,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-3,9,22,23-tetrahydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-4-one
• SMILES (Canonical): CC1CC(C2(C(O1)OC3C=C4CC5C6(O5)C(C4(CC3O2)C)C(C(=O)C7(C6(CCC7C8=CC(=O)OC8)O)C)O)O)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C=C4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O
• InChI: InChI=1S/C29H36O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7-8,12,15-19,21-22,24,30,32,34-35H,4-6,9-11H2,1-3H3/t12-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1
• InChI Key: NEEFDEJRUTXGFC-KANULVJRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₁
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22576196 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: -1.50

Synonyms

There are no found synonyms.

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	96.15%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.25%	100.00%
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.94%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.89%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.34%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.00%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.31%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.83%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.72%	93.40%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.49%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.85%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.89%	94.80%
CHEMBL226	P30542	Adenosine A1 receptor	84.63%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.97%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.85%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.71%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.64%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.43%	82.69%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.60%	97.28%
CHEMBL1902	P62942	FK506-binding protein 1A	82.22%	97.05%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.05%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.11%	94.00%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 21632920
• LOTUS: LTS0175738
• wikiData: Q105177854