2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione

Details

• Internal ID: 437dc158-e6f4-48cc-b6ab-ebd0a23f5ce1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-ethenyl-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,7,8a,9-hexahydro-1H-phenanthrene-3,6-dione
• SMILES (Canonical): CC1(C2CC=C3CC(C(=O)CC3C2(CC(=O)C1O)C)(C)C=C)C
• SMILES (Isomeric): CC1(C2CC=C3CC(C(=O)CC3C2(CC(=O)C1O)C)(C)C=C)C
• InChI: InChI=1S/C20H28O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6-7,13,15,17,23H,1,8-11H2,2-5H3
• InChI Key: ZTJAMBHQVLABGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.60

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	96.06%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.05%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.59%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.40%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%

Plants that contains it

• Euphorbia jolkinii

Cross-Links

• PubChem: 162995248
• LOTUS: LTS0070825
• wikiData: Q105382947