Blumeaene L

Details

• Internal ID: f0f0d4a2-8684-417c-92b0-54f1ea82fd6b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Guaianes
• IUPAC Name: [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate
• SMILES (Canonical): CC1=C2C(=O)C(CC(C(C2(CC1)O)(C)O)OC(=O)C)C(C)C
• SMILES (Isomeric): CC1=C2C(=O)[C@@H](C[C@@H]([C@@]([C@@]2(CC1)O)(C)O)OC(=O)C)C(C)C
• InChI: InChI=1S/C17H26O5/c1-9(2)12-8-13(22-11(4)18)16(5,20)17(21)7-6-10(3)14(17)15(12)19/h9,12-13,20-21H,6-8H2,1-5H3/t12-,13-,16+,17-/m0/s1
• InChI Key: LUYQEWSARXYGQZ-CLROSIBMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.80

Synonyms

• CHEBI:67793
• Q27136270

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.09%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.00%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.83%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.75%	89.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.63%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.47%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.52%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.10%	91.07%
CHEMBL5028	O14672	ADAM10	80.65%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.28%	95.89%

Plants that contains it

• Blumea balsamifera
• Carlina diae

Cross-Links

• PubChem: 52936971
• LOTUS: LTS0168830
• wikiData: Q105197064