Nardosinanone E

Details

• Internal ID: 80b988d3-6ae6-4e81-adf0-3772e90f5af8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,2R,3R,9S,12S)-12-hydroxy-2,3,11,11-tetramethyl-10-oxatricyclo[7.2.1.02,7]dodec-6-en-8-one
• SMILES (Canonical): CC1CCC=C2C1(C3C(C(C2=O)OC3(C)C)O)C
• SMILES (Isomeric): C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H]([C@@H](C2=O)OC3(C)C)O)C
• InChI: InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)12-11(17)13(15(8,9)4)14(2,3)18-12/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1
• InChI Key: FHEZONATBQHEDB-XANOUDBCSA-N
• Popularity: 0 references 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): 46.50 Ų
• XlogP: 2.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.19%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.47%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.13%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.88%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.14%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.34%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.39%	97.14%

Plants that contains it

• Humulus scandens
• Kopsia flavida
• Nardostachys jatamansi
• Ribes sanguineum
• Stachys chinensis

Cross-Links

• PubChem: 14164972
• NPASS: NPC116595
• LOTUS: LTS0260694
• wikiData: Q104995219