Acnistin B

Details

• Internal ID: 1bdaf170-dc54-4766-bc61-57220614a54e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (1R)-7-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
• SMILES (Canonical): CC1(C(=O)OC2CC1(CC2C3(CCC4C3(CCC5C4C=CC6=CC=CC(=O)C56C)C)O)C)C
• SMILES (Isomeric): C[C@]12CCC3C(C1CC[C@@]2(C4CC5(C[C@H]4OC(=O)C5(C)C)C)O)C=CC6=CC=CC(=O)[C@]36C
• InChI: InChI=1S/C29H38O4/c1-25(2)24(31)33-22-16-26(25,3)15-21(22)29(32)14-12-19-18-10-9-17-7-6-8-23(30)28(17,5)20(18)11-13-27(19,29)4/h6-10,18-22,32H,11-16H2,1-5H3/t18?,19?,20?,21?,22-,26?,27+,28+,29+/m1/s1
• InChI Key: PUUBDLMPBUSJAL-GPGMWLRRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₄
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.27700969 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.10

Synonyms

• 157998-91-9
• (1R)-7-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
• DTXSID10935839
• 17-Hydroxy-17-(4,4,5-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)androsta-2,4,6-trien-1-one
• 2-Oxabicyclo(3.2.1)octan-3-one, 7-((17beta)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl)-4,4,5-trimethyl-, (1R,5R,7S)-
• Androsta-2,4,6-trien-1-one, 17-hydroxy-17-(4,4,5-trimethyl-3-oxo-2-oxabicyclo(3.2.1)oct-7-yl)-, (17beta,17(1R,5R,7S))-

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	96.98%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.49%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.51%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.40%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.04%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.48%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.99%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.85%	93.04%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.05%	92.94%

Plants that contains it

• Saracha nigribaccata

Cross-Links

• PubChem: 178002
• LOTUS: LTS0056262
• wikiData: Q82911935