methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2,9-dihydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

Details

• Internal ID: 868e0558-be43-46f8-829b-5f90984efe54
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2,9-dihydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-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)N(C)CCO)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)O)C
• SMILES (Isomeric): C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)N(C)CCO)[C@]3(CC[C@@H]([C@]([C@@H]3C(=O)[C@@H]2O)(C)C(=O)OC)O)C
• InChI: InChI=1S/C24H37NO7/c1-13-14(12-17(28)25(4)10-11-26)6-7-15-18(13)19(29)20(30)21-23(15,2)9-8-16(27)24(21,3)22(31)32-5/h12-13,15-16,18-19,21,26-27,29H,6-11H2,1-5H3/b14-12+/t13-,15-,16-,18-,19+,21+,23+,24-/m0/s1
• InChI Key: GHVLVGRUNWQKQX-XCUNVJOASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₇
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.25700252 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.00

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
CHEMBL4040	P28482	MAP kinase ERK2	99.66%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL4072	P07858	Cathepsin B	90.80%	93.67%
CHEMBL340	P08684	Cytochrome P450 3A4	90.72%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	89.77%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.62%	97.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.30%	91.07%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.97%	90.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.88%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.67%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.55%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.25%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.95%	100.00%
CHEMBL5028	O14672	ADAM10	83.74%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.70%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	82.35%	95.93%
CHEMBL1871	P10275	Androgen Receptor	81.00%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.83%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.31%	96.90%

Plants that contains it

• Erythrophleum fordii
• Erythrophleum lasianthum

Cross-Links

• PubChem: 162921720
• LOTUS: LTS0077675
• wikiData: Q105008747