Mangiferonic Acid

Details

• Internal ID: 2e178dbd-bcf0-45c1-8745-e41940432cc8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
• SMILES (Canonical): CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
• SMILES (Isomeric): C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
• InChI: InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
• InChI Key: MZPNVEOVZSHYMZ-NTXGJNAHSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 8.20

Synonyms

• 13878-90-5
• (24E)-3-Oxo-9,19-cyclolanost-24-en-26-oic acid
• 9,19-Cyclolanost-24-en-26-oic acid, 3-oxo-, (24E)-
• (E,6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
• CHEMBL490331
• CHEBI:172009
• DTXSID901316348

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	95.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.21%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.34%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	90.78%	95.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	90.71%	95.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.65%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.62%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.50%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.16%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.37%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.00%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.53%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.40%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.24%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.51%	99.23%

Plants that contains it

• Aconitum burnatii
• Alseodaphne paludosa
• Annona impressivenia
• Bersama yangambiensis
• Caloncoba echinata
• Castanopsis sclerophylla
• Conocephalum japonicum
• Cordylanthus kingii
• Croton cascarilloides
• Disynaphia halimifolia
• Eragrostis viscosa
• Forsteronia refracta
• Fridericia chica
• Grewia mollis
• Gymnocarpium robertianum
• Heliotropium floridum
• Heterotheca grandiflora
• Hovenia acerba
• Illicium difengpi
• Juglans nigra
• Kaempferia marginata
• Kaunia saltensis
• Mangifera indica
• Nauclea officinalis
• Ruta pinnata
• Salvia dorrii
• Schisandra henryi
• Shorea acuminata
• Shorea robusta
• Sophora flavescens var. flavescens
• Stevia polycephala
• Teucrium cubense
• Thymus piperella
• Trichilia rubescens
• Uraria picta
• Vatica diospyroides
• Vatica harmandiana

Cross-Links

• PubChem: 14034474
• NPASS: NPC16287
• ChEMBL: CHEMBL490331
• LOTUS: LTS0023016
• wikiData: Q104400839