methyl 7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

Details

• Internal ID: fd724e8e-7c99-4065-8dde-575532236d55
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl 7-ethenyl-9-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
• SMILES (Canonical): CC1(CCC2=C(C1)C(CC3C2(CCCC3(C)C(=O)OC)C)O)C=C
• SMILES (Isomeric): CC1(CCC2=C(C1)C(CC3C2(CCCC3(C)C(=O)OC)C)O)C=C
• InChI: InChI=1S/C21H32O3/c1-6-19(2)11-8-15-14(13-19)16(22)12-17-20(15,3)9-7-10-21(17,4)18(23)24-5/h6,16-17,22H,1,7-13H2,2-5H3
• InChI Key: PYHBJCJOQMKMQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.00

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	96.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	91.43%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	90.31%	91.19%
CHEMBL233	P35372	Mu opioid receptor	89.68%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.46%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.66%	91.03%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.55%	93.03%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.84%	100.00%

Plants that contains it

• Mikania triangularis

Cross-Links

• PubChem: 14164107
• LOTUS: LTS0265620
• wikiData: Q105216581