methyl (1R,2S,4aR,4bS,7R,8S,8aR,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-2-hydroxy-1,4a,8-trimethyl-9-oxo-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-1-carboxylate

Details

• Internal ID: a82316d6-0f48-4f23-a4a6-370a2698661e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
• IUPAC Name: methyl (1R,2S,4aR,4bS,7R,8S,8aR,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-2-hydroxy-1,4a,8-trimethyl-9-oxo-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthrene-1-carboxylate
• SMILES (Canonical): CC1C(CCC2C1C(=O)CC3C2(CCC(C3(C)C(=O)OC)O)C)CC(=O)OCCN(C)C
• SMILES (Isomeric): C[C@H]1[C@H](CC[C@H]2[C@@H]1C(=O)C[C@@H]3[C@@]2(CC[C@@H]([C@]3(C)C(=O)OC)O)C)CC(=O)OCCN(C)C
• InChI: InChI=1S/C25H41NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h15-17,19-20,22,28H,7-14H2,1-6H3/t15-,16+,17-,19+,20-,22+,24+,25+/m0/s1
• InChI Key: PGXVHINAGNBIAC-BHVOIINCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₆
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.29338803 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.30

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:

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	98.43%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.60%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	92.83%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.49%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.36%	90.08%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.34%	97.33%
CHEMBL332	P03956	Matrix metalloproteinase-1	89.05%	94.50%
CHEMBL2581	P07339	Cathepsin D	88.76%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.74%	97.79%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.43%	85.31%
CHEMBL5028	O14672	ADAM10	86.67%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.53%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.09%	96.90%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.95%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.95%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.31%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.65%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.05%	86.33%
CHEMBL233	P35372	Mu opioid receptor	80.85%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.81%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.78%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.51%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.19%	92.50%

Plants that contains it

• Cenchrus americanus

Cross-Links

• PubChem: 162845869
• LOTUS: LTS0235868
• wikiData: Q105208776