Myrianthic Acid

Details

• Internal ID: 6d7dda28-95b5-448a-9d64-a9a53c2344bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1
• InChI Key: YCOKATFNRPZIIU-MGBZEVKYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₆
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.34508925 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 4.30

Synonyms

• 89786-84-5
• Urs-12-en-28-oic acid, 2,3,19,23-tetrahydroxy-, (2alpha,3alpha,4alpha)-
• SCHEMBL5797979
• CHEMBL2385208
• DTXSID10984221
• HY-N3228
• AKOS032949070
• CS-0023657
• 2,3,19,23-tetrahydroxyurs-12-en-28-oic acid
• 2alpha,3alpha,19,23-Tetrahydroxyurs-12-ene-28-oic acid
• 65669-84-3

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	92.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.30%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.92%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	84.03%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.52%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.44%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.17%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.42%	96.90%

Plants that contains it

• Buddleja scordioides
• Dysoxylum densiflorum
• Fagus crenata
• Incarvillea delavayi
• Incarvillea diffusa
• Miconia traillii
• Planchonella duclitan
• Rosa laevigata
• Rosa multiflora
• Rumex japonicus
• Symplocos paniculata

Cross-Links

• PubChem: 182497
• NPASS: NPC9613
• ChEMBL: CHEMBL2385208
• LOTUS: LTS0101460
• wikiData: Q82971367