Leitneridanin B

Details

• Internal ID: 77092e1c-f25b-44cb-9c5e-570f6ec04b32
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1E)-6-hydroxy-5-methylidene-8-prop-1-en-2-ylcyclodecene-1-carbaldehyde
• SMILES (Canonical): CC(=C)C1CCC(=CCCC(=C)C(C1)O)C=O
• SMILES (Isomeric): CC(=C)C1CC/C(=C\CCC(=C)C(C1)O)/C=O
• InChI: InChI=1S/C15H22O2/c1-11(2)14-8-7-13(10-16)6-4-5-12(3)15(17)9-14/h6,10,14-15,17H,1,3-5,7-9H2,2H3/b13-6+
• InChI Key: BXRKDZYURAWVMC-AWNIVKPZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.90

Synonyms

• (1E)-6-hydroxy-5-methylidene-8-prop-1-en-2-ylcyclodecene-1-carbaldehyde

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
CHEMBL1951	P21397	Monoamine oxidase A	96.89%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.41%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	90.26%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.57%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.67%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.08%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.48%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.47%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.33%	89.00%

Plants that contains it

• Leitneria floridana

Cross-Links

• PubChem: 10059936
• LOTUS: LTS0061910
• wikiData: Q104948199