Buddledin B

Details

• Internal ID: e8d1cdad-7ee8-4876-b022-525281e9c5a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2R,4E,9S)-2-hydroxy-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
• SMILES (Canonical): CC1=CCCC(=C)C2CC(C2C(C1=O)O)(C)C
• SMILES (Isomeric): C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)O)(C)C
• InChI: InChI=1S/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7+/t11-,12+,14-/m1/s1
• InChI Key: AXGJIHAKGFPXOX-BFRHVZAJSA-N
• Popularity: 4 references 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

• 62346-21-8
• (1R,2R,4E,9S)-2-Hydroxy-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undec-4-en-3-one

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	93.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.84%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.80%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.77%	94.75%
CHEMBL2581	P07339	Cathepsin D	88.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.34%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.26%	89.00%

Plants that contains it

• Buddleja davidii
• Buddleja globosa

Cross-Links

• PubChem: 44593338
• LOTUS: LTS0118179
• wikiData: Q104249953