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

Details

• Internal ID: 1a10b2df-7b98-450e-95bd-ceb047c467f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl (1S,4aR,4bS,7Z,8R,8aS,9R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
• SMILES (Canonical): CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3C(=O)C2O)(C)C(=O)OC)C
• SMILES (Isomeric): C[C@@H]\1[C@H]2[C@H](CC/C1=C/C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3C(=O)[C@@H]2O)(C)C(=O)OC)C
• InChI: InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19-20,22,28H,7-13H2,1-6H3/b16-14-/t15-,17-,19-,20+,22+,24+,25-/m0/s1
• InChI Key: ARSSWIWXJFPAGJ-BJNJORMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₉NO₆
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.27773796 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.90

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	99.46%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.44%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	89.21%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	88.04%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL1075317	P61964	WD repeat-containing protein 5	85.78%	96.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.58%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.44%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.43%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.09%	97.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.81%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	84.24%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.86%	96.90%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.99%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.17%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.13%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.44%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.33%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.12%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.87%	91.07%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.70%	95.71%
CHEMBL5028	O14672	ADAM10	80.57%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.16%	89.00%

Plants that contains it

• Erythrophleum suaveolens

Cross-Links

• PubChem: 163057917
• LOTUS: LTS0070319
• wikiData: Q104917553