Tubonolide A

Details

• Internal ID: 5e440f76-ae76-4775-9864-ed461b4f4905
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (1R,4R,5S,7R)-7-[(4S,5R,6S,8S,9S,10R,13S,14S,16R,17S)-6-chloro-4,5,16,17-tetrahydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-4,5-dimethyl-2-oxabicyclo[2.2.2]octan-3-one
• SMILES (Canonical): CC12CCC3C(C1CC(C2(C4CC5(C(=O)OC4CC5(C)O)C)O)O)CC(C6(C3(C(=O)C=CC6O)C)O)Cl
• SMILES (Isomeric): C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@]2([C@@H]4C[C@]5(C(=O)O[C@@H]4C[C@]5(C)O)C)O)O)C[C@@H]([C@]6([C@@]3(C(=O)C=C[C@@H]6O)C)O)Cl
• InChI: InChI=1S/C28H39ClO8/c1-23-8-7-14-13(9-18(29)28(36)20(31)6-5-19(30)26(14,28)4)15(23)10-21(32)27(23,35)16-11-24(2)22(33)37-17(16)12-25(24,3)34/h5-6,13-18,20-21,31-32,34-36H,7-12H2,1-4H3/t13-,14+,15+,16-,17-,18+,20+,21-,23+,24+,25+,26+,27-,28+/m1/s1
• InChI Key: GFPFCWYNJCFMEV-YORLCXCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₉ClO₈
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.2333459 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 1.00

Synonyms

• CHEMBL376357

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.99%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.36%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.14%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.99%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.04%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.31%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.97%	94.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.26%	95.38%
CHEMBL2039	P27338	Monoamine oxidase B	80.17%	92.51%
CHEMBL1871	P10275	Androgen Receptor	80.04%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.02%	91.07%

Plants that contains it

• Tubocapsicum anomalum

Cross-Links

• PubChem: 16680535
• LOTUS: LTS0080370
• wikiData: Q105007682