5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione

Details

• Internal ID: ca431d1d-3ac0-4916-b878-9f556df06cf5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 5,8-dihydroxy-1,2,4a-trimethyl-7-prop-2-enyl-4H-phenanthrene-3,6-dione
• SMILES (Canonical): CC1=C(C2=CC=C3C(=C(C(=O)C(=C3O)CC=C)O)C2(CC1=O)C)C
• SMILES (Isomeric): CC1=C(C2=CC=C3C(=C(C(=O)C(=C3O)CC=C)O)C2(CC1=O)C)C
• InChI: InChI=1S/C20H20O4/c1-5-6-13-17(22)12-7-8-14-10(2)11(3)15(21)9-20(14,4)16(12)19(24)18(13)23/h5,7-8,22,24H,1,6,9H2,2-4H3
• InChI Key: FNEVHOUTQVOENX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.90

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	94.24%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.78%	94.75%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.32%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.87%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.92%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.27%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.62%	96.09%

Plants that contains it

• Plectranthus barbatus

Cross-Links

• PubChem: 3971844
• LOTUS: LTS0140990
• wikiData: Q104998262