Zosteropenilline I

Details

• Internal ID: 96434be9-5ec9-4099-b535-2029f36fd3a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: 1-[(1R,4aR,5R,6S,8aS)-5-hydroxy-6-methyl-2-methylidene-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]-3-hydroxypropan-1-one
• SMILES (Canonical): CC1CCC2C(C1O)C=CC(=C)C2C(=O)CCO
• SMILES (Isomeric): C[C@H]1CC[C@H]2[C@H]([C@@H]1O)C=CC(=C)[C@@H]2C(=O)CCO
• InChI: InChI=1S/C15H22O3/c1-9-3-6-12-11(5-4-10(2)15(12)18)14(9)13(17)7-8-16/h3,6,10-12,14-16,18H,1,4-5,7-8H2,2H3/t10-,11-,12+,14-,15+/m0/s1
• InChI Key: VERHFCHINWYQLU-ZZVJUGKHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.30

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.48%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	85.90%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.42%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.80%	86.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.46%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.35%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590445
• LOTUS: LTS0127882
• wikiData: Q105284797