Jaborosalactone 29

Details

• Internal ID: 1bf01e4d-0f1f-4323-aeec-52f595911b5e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,4S,5S,10R,11S,13S,15S,16S,17R,20S)-4-chloro-5,13,17-trihydroxy-4',5',10,16,20-pentamethylspiro[14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-ene-15,2'-3H-pyran]-6',9-dione
• SMILES (Canonical): CC1C2(CCC3C2(C(CC4C3CC(C5(C4(C(=O)C=CC5)C)O)Cl)(OC16CC(=C(C(=O)O6)C)C)O)C)O
• SMILES (Isomeric): C[C@H]1[C@@]2(CC[C@@H]3[C@@]2([C@](C[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=CC5)C)O)Cl)(O[C@]16CC(=C(C(=O)O6)C)C)O)C)O
• InChI: InChI=1S/C28H37ClO7/c1-14-12-27(35-22(31)15(14)2)16(3)25(32)10-8-18-17-11-20(29)26(33)9-6-7-21(30)23(26,4)19(17)13-28(34,36-27)24(18,25)5/h6-7,16-20,32-34H,8-13H2,1-5H3/t16-,17-,18-,19-,20-,23-,24-,25+,26+,27+,28-/m0/s1
• InChI Key: FDDHXZCTRDPLMO-NMXMXVLMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₇ClO₇
• Molecular Weight: 521.00 g/mol
• Exact Mass: 520.2227812 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 2.60

Synonyms

• CHEMBL524303

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	96.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	92.10%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.96%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	90.94%	94.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.89%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.79%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.25%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.69%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.25%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.69%	94.80%
CHEMBL1871	P10275	Androgen Receptor	85.18%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.10%	86.33%
CHEMBL4208	P20618	Proteasome component C5	82.41%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.08%	99.23%

Plants that contains it

• Jaborosa rotacea

Cross-Links

• PubChem: 44583786
• LOTUS: LTS0216187
• wikiData: Q104993528