Velleratretraol

Details

• Internal ID: 12d0e08a-7569-4132-9881-f9f01d04b7df
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1R,2S,6R,7R,8S,9R,11S,12R)-1,4,4-trimethyl-10,14-dioxatetracyclo[9.2.1.02,6.08,12]tetradecane-7,8,9,12-tetrol
• SMILES (Canonical): CC1(CC2C(C1)C3(CC4(C(O3)OC(C4(C2O)O)O)O)C)C
• SMILES (Isomeric): C[C@]12C[C@@]3([C@@H](O1)O[C@H]([C@@]3([C@@H]([C@H]4[C@@H]2CC(C4)(C)C)O)O)O)O
• InChI: InChI=1S/C15H24O6/c1-12(2)4-7-8(5-12)13(3)6-14(18)11(21-13)20-10(17)15(14,19)9(7)16/h7-11,16-19H,4-6H2,1-3H3/t7-,8+,9-,10-,11-,13-,14+,15-/m1/s1
• InChI Key: RGSHPCDIJTVVTL-UEIRMXAMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₆
• Molecular Weight: 300.35 g/mol
• Exact Mass: 300.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: -0.50

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.00%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.44%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.43%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.59%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.25%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 42604823
• LOTUS: LTS0201254
• wikiData: Q77381238