Laxifloranone

Details

• Internal ID: a4bc306b-8526-4348-9573-4d57be3ff7b9
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)CC(=O)C1=C(C2(CC(C(C(C1=O)(C2=O)C(CC(=O)O)C3=CC=CC=C3)(C)C)CC=C(C)C)CC=C(C)C)O
• SMILES (Isomeric): CC(C)CC(=O)C1=C(C2(CC(C(C(C1=O)(C2=O)C(CC(=O)O)C3=CC=CC=C3)(C)C)CC=C(C)C)CC=C(C)C)O
• InChI: InChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,39H,15,17-20H2,1-8H3,(H,37,38)
• InChI Key: NOURDCRRJHGPSF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₆
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.32943918 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 7.70

Synonyms

• NSC713343
• NSC-713343
• 3-[4-hydroxy-6,6-dimethyl-3-(3-methylbutanoyl)-1,7-bis(3-methylbut-2-enyl)-2,9-dioxo-5-bicyclo[3.3.1]non-3-enyl]-3-phenyl-propanoic acid
• 3-[4-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-5,7-bis(3-methylbut-2-enyl)-2,9-dioxo-1-bicyclo[3.3.1]non-3-enyl]-3-phenylpropanoic acid
• 3-[5,7-Bis((2E)-3-methylbut-2-enyl)-2-hydroxy-8,8-dimethyl-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]non-2-enyl]-3-phenylpropanoic acid

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	99.23%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	99.08%	90.17%
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.84%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.82%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.38%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.83%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.81%	85.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.47%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.24%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	84.25%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.73%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.74%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%

Plants that contains it

• Marila laxiflora

Cross-Links

• PubChem: 3897
• LOTUS: LTS0223982
• wikiData: Q105182820