(24E)-3,4-seco-cucurbita-4,24-diene-26,29-dioic acid-3-methyl ester

Details

• Internal ID: 87d86897-b2a0-4a51-905f-cdef651cb5a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (E)-6-[(3R,3aR,5aS,6S,9bS)-7-(1-carboxyethylidene)-6-(3-methoxy-3-oxopropyl)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• InChI: InChI=1S/C31H48O6/c1-19(9-8-10-20(2)27(33)34)23-15-16-31(6)25-13-11-22(21(3)28(35)36)24(12-14-26(32)37-7)29(25,4)17-18-30(23,31)5/h10,19,23-25H,8-9,11-18H2,1-7H3,(H,33,34)(H,35,36)/b20-10+,22-21?/t19?,23-,24-,25?,29+,30-,31+/m1/s1
• InChI Key: GADHXAAUEPUWOY-SCFLWNJASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₆
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.34508925 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 7.20

Synonyms

• (E)-6-[(3R,3aR,5aS,6S,9bS)-7-(1-carboxyethylidene)-6-(3-methoxy-3-oxopropyl)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
• (2E)-6-((3R,3AR,5as,6S,9BS)-7-(1-carboxyethylidene)-6-(3-methoxy-3-oxopropyl)-3a,5a,9b-trimethyl-dodecahydro-1H-cyclopenta(a)naphthalen-3-yl)-2-methylhept-2-enoate
• (2E)-6-[(3R,3AR,5as,6S,9BS)-7-(1-carboxyethylidene)-6-(3-methoxy-3-oxopropyl)-3a,5a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoate
• (E)-6-((3R,3aR,5aS,6S,9bS)-7-(1-carboxyethylidene)-6-(3-methoxy-3-oxopropyl)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta(a)naphthalen-3-yl)-2-methylhept-2-enoic acid
• RefChem:68687
• (24E)-3,4-Seco-cucurbita-4,24-diene-26,29-dioate-3-methyl ester
• CHEBI:206458

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	98.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.33%	100.00%
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	90.01%	95.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.00%	95.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.91%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	87.43%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.39%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.17%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.86%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.23%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.91%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.84%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.78%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.83%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.56%	90.71%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.30%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.17%	98.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.72%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.09%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.57%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%
CHEMBL5028	O14672	ADAM10	80.03%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682685
• LOTUS: LTS0135601
• wikiData: Q105005317