Methyl galbanate

Details

• Internal ID: 78ebcc87-3ee8-4b1f-80b8-f6bde52075d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: methyl 3-[(1S,2S,3S)-2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoate
• SMILES (Canonical): CC1CCC(=C(C)C)C(C1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)OC
• SMILES (Isomeric): C[C@H]1CCC(=C(C)C)[C@@H]([C@@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)OC
• InChI: InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1
• InChI Key: LWKZASDDSMSRFV-ADSMNUKGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₅
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.22497412 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 5.50

Synonyms

• CHEMBL1078629
• SCHEMBL15080626
• DTXSID701346507
• AKOS030489036
• 1206911-10-5
• 53696-76-7

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	99.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.40%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.16%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.43%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.86%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.46%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.36%	92.62%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.70%	94.00%
CHEMBL4208	P20618	Proteasome component C5	84.48%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	84.15%	92.51%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.60%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.85%	90.71%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	81.29%	90.48%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.21%	92.94%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.06%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.63%	86.33%

Plants that contains it

• Ferula assa-foetida

Cross-Links

• PubChem: 7075765
• LOTUS: LTS0169650
• wikiData: Q104400151