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

Details

• Internal ID: ee5e279b-85e9-4372-94f1-75c9918ee1dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl (1S,4aR,4bS,8R,8aS,9S,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
• SMILES (Canonical): CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3CC2O)(C)C(=O)OC)C
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@H](CCC1=CC(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3C[C@@H]2O)(C)C(=O)OC)C
• InChI: InChI=1S/C25H41NO5/c1-16-17(14-21(28)31-13-12-26(4)5)8-9-18-22(16)19(27)15-20-24(18,2)10-7-11-25(20,3)23(29)30-6/h14,16,18-20,22,27H,7-13,15H2,1-6H3/t16-,18-,19-,20+,22-,24+,25-/m0/s1
• InChI Key: ZYHLLGTZEZUWFJ-PTHFEIKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₅
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.29847341 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 3.80

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	99.79%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.72%	95.93%
CHEMBL2581	P07339	Cathepsin D	91.71%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.26%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	88.35%	97.79%
CHEMBL233	P35372	Mu opioid receptor	88.27%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.14%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.80%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.60%	91.19%
CHEMBL2664	P23526	Adenosylhomocysteinase	86.02%	86.67%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.51%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.44%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.38%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.54%	95.58%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.18%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.13%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.97%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.72%	90.17%
CHEMBL5028	O14672	ADAM10	83.57%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.35%	96.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.57%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	82.03%	94.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.98%	95.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.75%	97.47%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.72%	89.67%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.29%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.56%	95.56%

Plants that contains it

• Erythrophleum suaveolens

Cross-Links

• PubChem: 24196368
• LOTUS: LTS0113478
• wikiData: Q105386159