Bassic acid

Details

• Internal ID: 2b45d1d9-1f6c-4d89-8f06-6639d32551d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CC=C5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)(C)C)C(=O)O
• InChI: InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22+,23-,26-,27-,28+,29+,30-/m0/s1
• InChI Key: FJGGNIPUSLFYJJ-QJTVMKANSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₅
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.33452456 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 5.10

Synonyms

• 465-01-0
• (4aS,6aS,6aS,6bR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-4a-carboxylic acid
• NCI60_034340
• SCHEMBL2340848
• CHEMBL2003237
• DTXSID40963584
• CHEBI:167972
• NSC696121
• NSC-696121
• 2,3,23-trihydroxyoleana-5,12-dien-28-oic acid
• Oleana-5,12-dien-28-oic acid, 2,3,23-trihydroxy-, (2beta,3beta,4alpha)-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.98%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.00%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.08%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.84%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.85%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.67%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.01%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.16%	96.90%

Plants that contains it

• Diploknema butyracea
• Manilkara bidentata
• Mimusops elengi

Cross-Links

• PubChem: 160465
• LOTUS: LTS0190584
• wikiData: Q82945472