Cerbertin

Details

• Internal ID: 2398ed02-c279-4834-b9f0-c713d8c7461f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(2R,3S,4R,5S,6S)-2-[[(1S,2S,4R,5S,6R,9S,10R,13R,15S,18R)-18-formyl-9-hydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C5C(O5)C6(C4(CCC6C7=CC(=O)OC7)O)C)C=O)OC(=O)C)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@H]5[C@H](O5)[C@]6([C@@]4(CC[C@@H]6C7=CC(=O)OC7)O)C)C=O)OC(=O)C)OC)O
• InChI: InChI=1S/C32H44O11/c1-15-24(36)26(38-4)27(41-16(2)34)29(40-15)42-19-7-9-31(14-33)18(12-19)5-6-21-23(31)25-28(43-25)30(3)20(8-10-32(21,30)37)17-11-22(35)39-13-17/h11,14-15,18-21,23-29,36-37H,5-10,12-13H2,1-4H3/t15-,18+,19-,20+,21+,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-/m0/s1
• InChI Key: NIVUJUXAQJVVHT-SXAYMNBUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₁₁
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.28836222 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 0.70

Synonyms

• 7227-00-1
• C08857
• [(2R,3S,4R,5S,6S)-2-[[(1S,2S,4R,5S,6R,9S,10R,13R,15S,18R)-18-formyl-9-hydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
• AC1L9BRT
• CHEBI:3555
• DTXSID00331644
• Q27106129

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	98.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.37%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.30%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.18%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.40%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.24%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.07%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.47%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.39%	91.38%
CHEMBL340	P08684	Cytochrome P450 3A4	88.16%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.12%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.68%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.24%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.08%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.97%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.58%	81.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.86%	91.07%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.61%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.27%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.90%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.70%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.04%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.14%	94.80%

Plants that contains it

• Cerbera odollam

Cross-Links

• PubChem: 441851
• LOTUS: LTS0162477
• wikiData: Q27106129