Margolonone

Details

• Internal ID: c0440bac-d7cd-4463-9ef9-c7a81ae00326
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aR)-3,4b,8,8-tetramethyl-7,10-dioxo-5,6,8a,9-tetrahydrophenanthrene-2-carboxylic acid
• SMILES (Canonical): CC1=CC2=C(C=C1C(=O)O)C(=O)CC3C2(CCC(=O)C3(C)C)C
• SMILES (Isomeric): CC1=CC2=C(C=C1C(=O)O)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C
• InChI: InChI=1S/C19H22O4/c1-10-7-13-12(8-11(10)17(22)23)14(20)9-15-18(2,3)16(21)5-6-19(13,15)4/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1
• InChI Key: NWRPENOOCXAGDV-HNAYVOBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 2.90

Synonyms

• Margolonone
• 12-methyl-3,7-dioxopodocarpa-8,11,13-triene-13-carboxylic acid
• DTXSID90923219
• 2-Phenanthrenecarboxylic acid, 4b,5,6,7,8,8a,9,10-octahydro-3,4b,8,8- tetramethyl-7,10-dioxo-, (4bS-trans)-

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
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.37%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.92%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.93%	93.04%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.05%	94.42%
CHEMBL340	P08684	Cytochrome P450 3A4	83.96%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.76%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.24%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL5028	O14672	ADAM10	81.72%	97.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.67%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.37%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.30%	90.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.76%	95.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.64%	90.24%

Plants that contains it

• Azadirachta indica
• Dalbergia sissoo
• Solanum crinitum

Cross-Links

• PubChem: 189726
• LOTUS: LTS0097820
• wikiData: Q103816714