[(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

Details

• Internal ID: 80d00ee3-f91d-42d3-bb74-010e7020b0dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
• SMILES (Canonical): CC1CCC2(C(C1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CCC=C2CO)C
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C/CN3C=[N+](C4=NC=NC(=C43)N)C)/C)CCC=C2CO)C
• InChI: InChI=1S/C26H40N5O/c1-18(11-14-31-17-30(5)24-22(31)23(27)28-16-29-24)9-12-25(3)19(2)10-13-26(4)20(15-32)7-6-8-21(25)26/h7,11,16-17,19,21,32H,6,8-10,12-15H2,1-5H3,(H2,27,28,29)/q+1/b18-11+/t19-,21-,25+,26-/m0/s1
• InChI Key: BKQXLKBEZUKCRP-NCDPUURDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀N₅O+
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.32328592 g/mol
• Topological Polar Surface Area (TPSA): 80.80 Ų
• XlogP: 5.10

Synonyms

• [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol

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	98.30%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.00%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.83%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.90%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.55%	91.11%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	88.44%	95.52%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.21%	92.86%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.94%	91.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.36%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.50%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.13%	93.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.77%	98.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.25%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.44%	90.24%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.98%	97.53%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.85%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	80.95%	94.50%
CHEMBL2581	P07339	Cathepsin D	80.70%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10027842
• LOTUS: LTS0061559
• wikiData: Q104937735