Colubrinic acid

Details

• Internal ID: 599c9b3e-d1ad-4240-a2d5-e400c7b3c1ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C=O)C)C)C(=O)O
• SMILES (Isomeric): CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C=O)C)C)C(=O)O
• InChI: InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1
• InChI Key: SLWJVQQNDGLXTK-IMBMMKFRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 7.50

Synonyms

• Zizyberanalic acid
• CHEMBL470503
• CHEBI:67591
• 67594-73-4
• DTXSID501315867
• BDBM50249140
• AKOS040763697
• Q27136060
• (1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
• (1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5461	P08151	Zinc finger protein GLI1	38000 nM; 38000 nM	IC50; IC50	PMID: 18842418; PMID: 19309080

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.42%	91.19%
CHEMBL233	P35372	Mu opioid receptor	88.22%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.09%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.72%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.25%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.15%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.38%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.38%	93.04%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.05%	96.09%
CHEMBL5028	O14672	ADAM10	80.21%	97.50%

Plants that contains it

• Breynia fruticosa
• Colubrina texensis
• Paliurus hemsleyanus
• Ziziphus jujuba
• Ziziphus mauritiana

Cross-Links

• PubChem: 21672700
• NPASS: NPC116146
• ChEMBL: CHEMBL470503
• LOTUS: LTS0104365
• wikiData: Q27136060