(1R,2S,5S,6S,9S,10S,11S,13R)-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecane-2,5,9,11,13-pentol

Details

• Internal ID: ae8d5a38-47cd-4997-8c83-055b6d5fa233
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2S,5S,6S,9S,10S,11S,13R)-2,6,10-trimethyl-8-oxatetracyclo[7.3.1.01,5.06,10]tridecane-2,5,9,11,13-pentol
• SMILES (Canonical): CC1(CCC2(C13CC(C4(C2(COC4(C3O)O)C)C)O)O)O
• SMILES (Isomeric): C[C@@]1(CC[C@]2([C@@]13C[C@@H]([C@@]4([C@]2(CO[C@@]4([C@@H]3O)O)C)C)O)O)O
• InChI: InChI=1S/C15H24O6/c1-10-7-21-15(20)9(17)13(6-8(16)12(10,15)3)11(2,18)4-5-14(10,13)19/h8-9,16-20H,4-7H2,1-3H3/t8-,9+,10+,11-,12+,13+,14-,15+/m0/s1
• InChI Key: HOTBBVIZPPBFNR-WEKVTTQRSA-N
• Popularity: 0 references 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): 110.00 Ų
• XlogP: -1.50

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
CHEMBL4040	P28482	MAP kinase ERK2	98.45%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.71%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.51%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.00%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	84.53%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	83.18%	90.17%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.30%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.53%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.90%	82.69%

Plants that contains it

• Illicium floridanum

Cross-Links

• PubChem: 10709343
• LOTUS: LTS0081808
• wikiData: Q105031518