Jaborosalactone 1

Details

• Internal ID: a64b49e1-db64-4b0c-b28e-a972abf5f466
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,4R,6S,11R,12S,14R,15R,21S)-14-hydroxy-3',4',11,17,21-pentamethylspiro[5-oxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicosa-8,17-diene-15,5'-furan]-2',10,16-trione
• SMILES (Canonical): CC1=C(C2(C(=O)C(=C3CCC4C3(C2(CC5C4CC6C7(C5(C(=O)C=CC7)C)O6)O)C)C)OC1=O)C
• SMILES (Isomeric): CC1=C([C@@]2(C(=O)C(=C3CC[C@@H]4[C@@]3([C@@]2(C[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=CC7)C)O6)O)C)C)OC1=O)C
• InChI: InChI=1S/C28H32O6/c1-13-15(3)28(34-23(13)31)22(30)14(2)17-8-9-18-16-11-21-26(33-21)10-6-7-20(29)25(26,5)19(16)12-27(28,32)24(17,18)4/h6-7,16,18-19,21,32H,8-12H2,1-5H3/t16-,18-,19-,21+,24+,25-,26+,27+,28-/m0/s1
• InChI Key: HUXPYRJEVUAXLN-YCEUDUMWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₆
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.21988874 g/mol
• Topological Polar Surface Area (TPSA): 93.20 Ų
• XlogP: 2.30

Synonyms

• Jaborosalactone1
• CHEMBL463045

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.71%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.22%	100.00%
CHEMBL4208	P20618	Proteasome component C5	89.13%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.44%	97.14%
CHEMBL233	P35372	Mu opioid receptor	84.32%	97.93%
CHEMBL259	P32245	Melanocortin receptor 4	81.04%	95.38%
CHEMBL2996	Q05655	Protein kinase C delta	80.97%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.34%	97.25%

Plants that contains it

• Jaborosa runcinata

Cross-Links

• PubChem: 10528114
• LOTUS: LTS0077520
• wikiData: Q105034113