3,10-Dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

Details

• Internal ID: 9cee240f-9c03-4651-87a2-4ede1ef64017
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
• SMILES (Canonical): CC(C)C1=CC2C3C(C1C(=O)C2(C)O)C(=CC(=O)C3(C)O)C(C)C
• SMILES (Isomeric): CC(C)C1=CC2C3C(C1C(=O)C2(C)O)C(=CC(=O)C3(C)O)C(C)C
• InChI: InChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3
• InChI Key: YNYHPBIGKWCFOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.47%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.26%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.19%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.98%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.69%	85.14%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 14106602
• LOTUS: LTS0006031
• wikiData: Q105351168