11,12-Dihydroxy-7beta-hydroperoxytremul-1(10)-ene

Details

• Internal ID: 58f563c8-7698-4ebf-a9e9-60c0bfb78349
• Taxonomy: Organic oxygen compounds > Organic hydroperoxides
• IUPAC Name: [(4S,5S,8S,8aR)-8a-hydroperoxy-4-(hydroxymethyl)-2,2,8-trimethyl-1,4,5,6,7,8-hexahydroazulen-5-yl]methanol
• SMILES (Canonical): CC1CCC(C(C2=CC(CC12OO)(C)C)CO)CO
• SMILES (Isomeric): C[C@H]1CC[C@@H]([C@@H](C2=CC(C[C@@]12OO)(C)C)CO)CO
• InChI: InChI=1S/C15H26O4/c1-10-4-5-11(7-16)12(8-17)13-6-14(2,3)9-15(10,13)19-18/h6,10-12,16-18H,4-5,7-9H2,1-3H3/t10-,11+,12-,15+/m0/s1
• InChI Key: PMHPKACPFSSSGB-OZTPJHRESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₄
• Molecular Weight: 270.36 g/mol
• Exact Mass: 270.18310931 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 1.10

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	97.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.80%	91.11%
CHEMBL240	Q12809	HERG	95.62%	89.76%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.54%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.85%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.89%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.83%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.86%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.02%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101891054
• LOTUS: LTS0095048
• wikiData: Q77497381