(1R,4aR,5S,8aR)-5-[(E)-3-[(1S,2R,3S,8S,12R,13S)-2-formyl-10-hydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-13-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: e3b2cb63-3195-48af-ac53-f0f512276507
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,4aR,5S,8aR)-5-[(E)-3-[(1S,2R,3S,8S,12R,13S)-2-formyl-10-hydroxy-4,4,8-trimethyl-11,15-dioxo-12-propan-2-yl-13-tetracyclo[10.2.1.01,9.03,8]pentadec-9-enyl]but-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC(C)C12C(CC3(C1=O)C(C4C(CCCC4(C3=C(C2=O)O)C)(C)C)C=O)C(=CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)C
• SMILES (Isomeric): CC(C)[C@@]12[C@@H](C[C@]3(C1=O)[C@@H]([C@@H]4[C@@](C3=C(C2=O)O)(CCCC4(C)C)C)C=O)/C(=C/C[C@H]5C(=C)CC[C@@H]6[C@@]5(CCC[C@@]6(C)C(=O)O)C)/C
• InChI: InChI=1S/C40H56O6/c1-22(2)40-26(24(4)12-14-25-23(3)13-15-28-36(25,7)17-11-18-37(28,8)34(45)46)20-39(33(40)44)27(21-41)30-35(5,6)16-10-19-38(30,9)31(39)29(42)32(40)43/h12,21-22,25-28,30,42H,3,10-11,13-20H2,1-2,4-9H3,(H,45,46)/b24-12+/t25-,26-,27+,28+,30-,36+,37+,38-,39-,40-/m0/s1
• InChI Key: VQCLFXWEJOSIEG-NHIBVHBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₆
• Molecular Weight: 632.90 g/mol
• Exact Mass: 632.40768950 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 8.20

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.03%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.69%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.07%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.44%	100.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	87.65%	95.71%
CHEMBL268	P43235	Cathepsin K	87.56%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.44%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.04%	91.19%
CHEMBL233	P35372	Mu opioid receptor	86.67%	97.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.57%	93.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.51%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.29%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.08%	99.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.87%	89.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.79%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	82.57%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.55%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.33%	100.00%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 102425917
• LOTUS: LTS0044912
• wikiData: Q105291179