Dehydrobruceantarin

Details

• Internal ID: 26ecc06d-7f6a-4570-8148-be1e174c4f24
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl 3-benzoyloxy-11,15,16-trihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
• SMILES (Canonical): CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC
• SMILES (Isomeric): CC1=C2CC3C45COC(C4C(C(=O)O3)OC(=O)C6=CC=CC=C6)(C(C(C5C2(C=C(C1=O)O)C)O)O)C(=O)OC
• InChI: InChI=1S/C28H28O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,10,16,18-22,29,31-32H,9,11H2,1-3H3
• InChI Key: XFGZLTBOPDPUJU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₁
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.16316171 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 1.70

Synonyms

• 53663-00-6
• DTXSID80311121
• NSC238179
• NSC-238179

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	98.06%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.60%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.50%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.01%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.30%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.11%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.93%	85.14%
CHEMBL5028	O14672	ADAM10	89.39%	97.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.70%	93.03%
CHEMBL2535	P11166	Glucose transporter	86.35%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.41%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.84%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.38%	97.14%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.12%	98.75%

Plants that contains it

• Brucea antidysenterica

Cross-Links

• PubChem: 315123
• LOTUS: LTS0084716
• wikiData: Q82060538