dihydrobuddledin A

Details

• Internal ID: 0805d520-a5a0-447a-8a0f-2ead94e7143b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,2R,4S,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undecanyl] acetate
• SMILES (Canonical): CC1CCCC(=C)C2CC(C2C(C1=O)OC(=O)C)(C)C
• SMILES (Isomeric): C[C@H]1CCCC(=C)[C@H]2CC([C@@H]2[C@H](C1=O)OC(=O)C)(C)C
• InChI: InChI=1S/C17H26O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h11,13-14,16H,1,6-9H2,2-5H3/t11-,13+,14-,16+/m0/s1
• InChI Key: DTCQYLMDRIDPGV-ZGMNHVEMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.70

Synonyms

• CHEMBL479874

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	97.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.31%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.01%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.34%	83.82%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.97%	92.94%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.66%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	88.14%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.80%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.30%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	83.81%	92.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.34%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.26%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.05%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.45%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	80.87%	98.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.83%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%

Plants that contains it

• Buddleja globosa

Cross-Links

• PubChem: 10588681
• LOTUS: LTS0138057
• wikiData: Q104988193