Mohangic acid D

Details

• Internal ID: 01f5b23e-b8d8-40ad-ba77-3a340e457a47
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (3R,4E,6E,8E,10R,11S,12R,14R,15R,17R)-17-(4-acetamidophenyl)-3,11,15,17-tetrahydroxy-10,12,14-trimethylheptadeca-4,6,8-trienoic acid
• SMILES (Canonical): CC(CC(C)C(C(C)C=CC=CC=CC(CC(=O)O)O)O)C(CC(C1=CC=C(C=C1)NC(=O)C)O)O
• SMILES (Isomeric): C[C@H](C[C@@H](C)[C@@H]([C@H](C)/C=C/C=C/C=C/[C@@H](CC(=O)O)O)O)[C@@H](C[C@H](C1=CC=C(C=C1)NC(=O)C)O)O
• InChI: InChI=1S/C28H41NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-26,28,31-33,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)/b6-5+,9-7+,10-8+/t18-,19-,20-,24+,25-,26-,28-/m1/s1
• InChI Key: GDVVWSWHQAWELE-ZFFRQIKQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₁NO₇
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.28830265 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 2.50

Synonyms

• CHEMBL3798071

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
CHEMBL3401	O75469	Pregnane X receptor	96.57%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.03%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.48%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.86%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.75%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.12%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.47%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.29%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.81%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	83.59%	90.20%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.77%	81.11%
CHEMBL221	P23219	Cyclooxygenase-1	82.00%	90.17%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.90%	95.48%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.58%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.55%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.20%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.18%	94.33%
CHEMBL3776	Q14790	Caspase-8	80.15%	97.06%

Plants that contains it

• Hypericum sampsonii
• Smilax leucophylla
• Swertia chirayta
• Swertia swertopsis

Cross-Links

• PubChem: 127047614
• LOTUS: LTS0128643
• wikiData: Q105266807