(4aR,7S,8R,8aS)-8-[5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

Details

• Internal ID: c8fff031-8a27-438b-8786-23f22cdec5e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aR,7S,8R,8aS)-8-[5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CC(=O)C=C2C)C
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@]1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CC(=O)C=C2C)C
• InChI: InChI=1S/C26H38N5O/c1-17(9-12-31-16-30(6)24-22(31)23(27)28-15-29-24)7-10-25(4)18(2)8-11-26(5)19(3)13-20(32)14-21(25)26/h9,13,15-16,18,21H,7-8,10-12,14H2,1-6H3,(H2,27,28,29)/q+1/t18-,21-,25+,26-/m0/s1
• InChI Key: RZRLKYGESQIOSC-XXDHBLQXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈N₅O+
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.30763585 g/mol
• Topological Polar Surface Area (TPSA): 77.70 Ų
• XlogP: 5.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.33%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.12%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.95%	86.33%
CHEMBL284	P27487	Dipeptidyl peptidase IV	88.89%	95.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.84%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.86%	85.30%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.58%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.55%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	86.15%	91.49%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	85.23%	95.52%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.09%	98.99%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.75%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.70%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.27%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.12%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.35%	96.90%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.67%	86.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.30%	91.03%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.61%	92.86%

Plants that contains it

• Aldama robusta
• Helianthus tuberosus

Cross-Links

• PubChem: 163186917
• LOTUS: LTS0146171
• wikiData: Q105331864