Cleistanone

Details

• Internal ID: 097f3ccb-5c02-44c2-a063-2130b682260f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (4aR,4bR,6aR,8S,10aR,10bR,12R,12aR)-12-hydroxy-1,1,1',1',4a,10a,10b-heptamethyl-3'-methylidenespiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydrochrysene-8,2'-cyclopentane]-2-one
• SMILES (Canonical): CC1(CCC(=C)C12CCC3(C(C2)CCC4C3(CC(C5C4(CCC(=O)C5(C)C)C)O)C)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3(C[C@H]1CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C(=C)CCC3(C)C
• InChI: InChI=1S/C30H48O2/c1-19-11-13-25(2,3)30(19)16-15-28(7)20(17-30)9-10-22-27(6)14-12-23(32)26(4,5)24(27)21(31)18-29(22,28)8/h20-22,24,31H,1,9-18H2,2-8H3/t20-,21-,22-,24+,27-,28-,29-,30-/m1/s1
• InChI Key: GEIFQLXIDUDMNZ-PCJVTFPHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₂
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.365430770 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.80

Synonyms

• 715IJZ314L
• UNII-715IJZ314L
• 1325668-29-8
• Spiro(chrysene-2(8H),1'-cyclopentan)-8-one, hexadecahydro-6-hydroxy-2',2',4a,4b,7,7,10a-heptamethyl-5'-methylene-, (1'S,4aR,4bR,6R,6aR,10aR,10bR,12aR)-
• Q27265929

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
CHEMBL1937	Q92769	Histone deacetylase 2	93.01%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.39%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.81%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.27%	96.38%
CHEMBL2581	P07339	Cathepsin D	85.20%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	84.55%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.52%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	83.97%	95.00%
CHEMBL217	P14416	Dopamine D2 receptor	83.78%	95.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.18%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.07%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.87%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.80%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	80.68%	97.05%

Plants that contains it

• Cleistanthus collinus
• Cleistanthus indochinensis

Cross-Links

• PubChem: 54762610
• LOTUS: LTS0137003
• wikiData: Q27265929