(1S,2S,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde

Details

• Internal ID: a10262a1-3c61-4d27-b517-6dc6a15d15f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,2S,3aS,8S,8aS)-2-hydroxy-5-(hydroxymethyl)-2,8-dimethyl-8-(4-methylpent-3-enyl)-4-oxo-3,3a,7,8a-tetrahydro-1H-azulene-1-carbaldehyde
• SMILES (Canonical): CC(=CCCC1(CC=C(C(=O)C2C1C(C(C2)(C)O)C=O)CO)C)C
• SMILES (Isomeric): CC(=CCC[C@]1(CC=C(C(=O)[C@@H]2[C@@H]1[C@@H]([C@@](C2)(C)O)C=O)CO)C)C
• InChI: InChI=1S/C20H30O4/c1-13(2)6-5-8-19(3)9-7-14(11-21)18(23)15-10-20(4,24)16(12-22)17(15)19/h6-7,12,15-17,21,24H,5,8-11H2,1-4H3/t15-,16-,17+,19-,20-/m0/s1
• InChI Key: OIIBXRHGXUTSIZ-GCLMUHHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.21440943 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.40

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	96.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.16%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.55%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.99%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.35%	85.30%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.40%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.06%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.07%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.80%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.52%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.67%	96.90%

Plants that contains it

• Viburnum odoratissimum

Cross-Links

• PubChem: 10759167
• LOTUS: LTS0224608
• wikiData: Q105192520