Spectabiline

Details

• Internal ID: be24ed08-238c-4950-9c59-bd5c9e483612
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1R,4R,5R,6R,16R)-6-hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate
• SMILES (Canonical): CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O
• SMILES (Isomeric): C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)OC(=O)C)(C)O
• InChI: InChI=1S/C18H25NO7/c1-10-15(21)25-13-6-8-19-7-5-12(14(13)19)9-24-16(22)17(3,23)18(10,4)26-11(2)20/h5,10,13-14,23H,6-9H2,1-4H3/t10-,13+,14+,17-,18+/m0/s1
• InChI Key: ZVBPCOQJPAOXMI-HWJAIVRSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₅NO₇
• Molecular Weight: 367.40 g/mol
• Exact Mass: 367.16310214 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: -0.20

Synonyms

• 520-55-8
• NSC89934
• NSC 89934
• DTXSID401020170
• AKOS040734805
• FS-6738
• 20-Norcrotalanan-11,15-dione, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13alpha,14alpha)-

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	95.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.12%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.11%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.83%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.12%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.36%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.11%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.13%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.14%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.89%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.78%	95.56%
CHEMBL5028	O14672	ADAM10	80.32%	97.50%

Plants that contains it

• Euxylophora paraensis

Cross-Links

• PubChem: 73414
• LOTUS: LTS0054005
• wikiData: Q105384208