Comnastin E

Details

• Internal ID: dae2b21a-35d7-4483-ad0a-25fc7d0c80a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-[[(3R,3aR,5aS,6R,7R,9aS,9bR)-3-acetyl-3a,6,7,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-6-yl]methyl]-4-hydroxybenzoic acid
• InChI: InChI=1S/C27H38O4/c1-16-10-12-26(4)22-9-7-20(17(2)28)25(22,3)13-11-23(26)27(16,5)15-19-14-18(24(30)31)6-8-21(19)29/h6,8,14,16,20,22-23,29H,7,9-13,15H2,1-5H3,(H,30,31)/t16-,20+,22+,23-,25+,26-,27-/m1/s1
• InChI Key: PCLWWUDFTVTRTJ-PDWRVGQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₄
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27700969 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 6.70

Synonyms

• CHEMBL524819

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	95.76%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.01%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.79%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.37%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.21%	94.42%
CHEMBL2581	P07339	Cathepsin D	84.97%	98.95%
CHEMBL5028	O14672	ADAM10	82.40%	97.50%
CHEMBL3194	P02766	Transthyretin	81.57%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.31%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.93%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.85%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.81%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.44%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44583758
• LOTUS: LTS0211879
• wikiData: Q105205840