CID 73054

Details

• Internal ID: 86aef79a-d335-4fba-8f18-89a6eaf07a50
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• SMILES (Canonical): CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)CC6C7(C3(C(=O)C=CC7O)C)O6
• SMILES (Isomeric): C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C4C[C@]5(C[C@@H]4OC(=O)[C@]5(C)O)C)O)C[C@@H]6[C@]7([C@@]3(C(=O)C=C[C@@H]7O)C)O6
• InChI: InChI=1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17?,18-,20-,21+,23-,24-,25-,26-,27+,28+/m0/s1
• InChI Key: FKQUQCYOBZEPTK-LOBFLEJSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₇
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.26175355 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 2.00

Synonyms

• Acnistin-E
• (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• NSC 324043
• Androst-2-en-1-one, 5,6-epoxy-4,17-dihydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxobicyclo(3.2.1)oct-7-yl)-, (4beta,5beta,6,beta,17beta,17(1R,4R,5R,7S))-
• Cyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one, 5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydro-4,9-dihydroxy-9-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]oct-7-yl]-9a,11b-dimethyl-, (4S,4aR,5aR,6aS,6bS,9R,9aS,11aS,11bR)-
• dihydroxy-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-dimethyl-[?]one

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.18%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.48%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.92%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.93%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.26%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.06%	82.69%
CHEMBL1871	P10275	Androgen Receptor	84.03%	96.43%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.29%	94.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.59%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.25%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.57%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.54%	97.28%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.05%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.63%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

• Saracha nigribaccata

Cross-Links

• PubChem: 73054
• LOTUS: LTS0178129
• wikiData: Q105105203