Alnusone

Details

• Internal ID: fefd9e16-3cd3-4ff1-ae80-43d921946567
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls
• IUPAC Name: (10E)-3,17-dihydroxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),10,14(18),15-heptaen-9-one
• SMILES (Canonical): C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C=C1)O
• SMILES (Isomeric): C\1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)/C=C1)O
• InChI: InChI=1S/C19H18O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h2,4,6-7,9-12,21-22H,1,3,5,8H2/b4-2+
• InChI Key: VWORGKSAVUQKSQ-DUXPYHPUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₃
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.70

Synonyms

• CHEMBL4864040
• AKOS040761337

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	98.55%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.05%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.68%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.47%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	87.68%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%

Plants that contains it

• Alnus japonica
• Piper hymenophyllum

Cross-Links

• PubChem: 12751128
• LOTUS: LTS0226324
• wikiData: Q105378954