2,12,16-Trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

Details

• Internal ID: bd35adbb-753d-4a04-9e81-65f4d936824e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)C=O
• SMILES (Isomeric): CC1(CCCC2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)C=O
• InChI: InChI=1S/C20H28O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3
• InChI Key: STHPHTFJMBGODJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 0.90

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%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.16%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.53%	99.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.05%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.47%	95.89%

Plants that contains it

• Isodon albopilosus

Cross-Links

• PubChem: 14563769
• LOTUS: LTS0055644
• wikiData: Q105260259