methyl (2R,4aS,6aR,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate

Details

• Internal ID: 9fa30068-1785-484a-879b-d6a0f5f7348a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (2R,4aS,6aR,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
• SMILES (Canonical): CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C)O
• SMILES (Isomeric): CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@]4([C@@]3(CC[C@@]5([C@@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O
• InChI: InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26+,27+,28-,29+,30+/m0/s1
• InChI Key: JFACETXYABVHFD-SGJMPPRQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₄
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.29265975 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.30

Synonyms

There are no found synonyms.

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
CHEMBL1293229	P22736	Nuclear receptor subfamily 4 group A member 1	960 nM	Kd	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.94%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	93.50%	94.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.85%	99.23%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	89.03%	95.52%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.81%	91.07%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.70%	93.03%
CHEMBL2581	P07339	Cathepsin D	84.82%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.67%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL2916	O14746	Telomerase reverse transcriptase	82.31%	90.00%

Plants that contains it

• Acanthothamnus aphyllus

Cross-Links

• PubChem: 124338899
• LOTUS: LTS0149544
• wikiData: Q105126539