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

Details

• Internal ID: 17c2d909-3f03-4932-9905-26a53098e201
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-ethenyl-1,7-dihydroxy-2,4b,8,8-tetramethyl-5,7,8a,9-tetrahydro-1H-phenanthrene-3,6-dione
• SMILES (Canonical): CC1(C2CC=C3C(C(C(=O)C=C3C2(CC(=O)C1O)C)(C)C=C)O)C
• SMILES (Isomeric): CC1(C2CC=C3C(C(C(=O)C=C3C2(CC(=O)C1O)C)(C)C=C)O)C
• InChI: InChI=1S/C20H26O4/c1-6-19(4)15(22)9-12-11(16(19)23)7-8-14-18(2,3)17(24)13(21)10-20(12,14)5/h6-7,9,14,16-17,23-24H,1,8,10H2,2-5H3
• InChI Key: WNHOOXVMGONUHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.50

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	97.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.43%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.40%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.91%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.82%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.40%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.34%	86.33%

Plants that contains it

• Manihot esculenta

Cross-Links

• PubChem: 14191202
• LOTUS: LTS0262809
• wikiData: Q105309090