Musabalbisiane B

Details

• Internal ID: 37a9f142-dcb7-4b27-9f01-9bfac86ae7fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (2'R,3R,4S,4aR,5R,5'S,7R,8R,8aS)-4-(carboxymethyl)-4-formyl-5'-(furan-3-yl)-2',3,5-trihydroxy-7,8a-bis(hydroxymethyl)spiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-4a-carboxylic acid
• SMILES (Canonical): C1CC2(C3(CC(OC3O)C4=COC=C4)C(CC(C2(C(C1O)(CC(=O)O)C=O)C(=O)O)O)CO)CO
• SMILES (Isomeric): C1C[C@@]2([C@@]3(C[C@H](O[C@H]3O)C4=COC=C4)[C@@H](C[C@H]([C@@]2([C@]([C@@H]1O)(CC(=O)O)C=O)C(=O)O)O)CO)CO
• InChI: InChI=1S/C23H30O12/c24-8-13-5-16(28)23(18(31)32)20(10-25,7-17(29)30)15(27)1-3-21(23,11-26)22(13)6-14(35-19(22)33)12-2-4-34-9-12/h2,4,9-10,13-16,19,24,26-28,33H,1,3,5-8,11H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20+,21-,22-,23-/m0/s1
• InChI Key: DGMXGJQMPUKDQN-VLGBJMDQSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₁₂
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.17372639 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: -2.00

Synonyms

• CHEBI:190071
• (2'R,3R,4S,4aR,5R,5'S,7R,8R,8aS)-4-(carboxymethyl)-4-ormyl-5'-(uran-3-yl)-2',3,5-trihydroxy-7,8a-bis(hydroxymethyl)spiro[1,2,3,5,6,7-hexahydronaphthalene-8,3'-oxolane]-4a-carboxylic acid

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
CHEMBL221	P23219	Cyclooxygenase-1	98.17%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.53%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.03%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.96%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.45%	93.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.66%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	84.33%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.52%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.58%	100.00%

Plants that contains it

• Musa balbisiana

Cross-Links

• PubChem: 131752423
• LOTUS: LTS0145811
• wikiData: Q104978916