(1R,4aR,5S,8aR)-5-[(E)-3-[(1R,2R,3S,8S,12R,13S)-2-formyl-2,10-dihydroxy-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: 5a5c2348-3bca-4d5a-bfcf-1ef839d9d5c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,4aR,5S,8aR)-5-[(E)-3-[(1R,2R,3S,8S,12R,13S)-2-formyl-2,10-dihydroxy-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(=C(C2=O)O)C4(CCCC(C4C3(C=O)O)(C)C)C)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(=C(C2=O)O)[C@]4(CCCC([C@@H]4[C@@]3(C=O)O)(C)C)C)/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/C40H56O7/c1-22(2)40-26(24(4)12-14-25-23(3)13-15-27-35(25,7)17-11-18-36(27,8)33(45)46)20-38(32(40)44)29(28(42)30(40)43)37(9)19-10-16-34(5,6)31(37)39(38,47)21-41/h12,21-22,25-27,31,42,47H,3,10-11,13-20H2,1-2,4-9H3,(H,45,46)/b24-12+/t25-,26-,27+,31-,35+,36+,37+,38-,39+,40-/m0/s1
• InChI Key: DKYQABXJYMHVGK-UFGLRUMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₇
• Molecular Weight: 648.90 g/mol
• Exact Mass: 648.40260412 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 7.50

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	99.61%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.81%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.47%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.02%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.08%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL233	P35372	Mu opioid receptor	89.53%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.09%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.37%	93.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	87.09%	95.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.50%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	85.95%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	84.24%	91.19%
CHEMBL268	P43235	Cathepsin K	84.18%	96.85%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.97%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.31%	91.07%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.73%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.30%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.24%	89.50%
CHEMBL2514	O95665	Neurotensin receptor 2	80.24%	100.00%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 102425918
• LOTUS: LTS0098496
• wikiData: Q104983932