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

Details

• Internal ID: caccc7c6-a844-4363-b904-ab9876e5911c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-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)N(C)CCO)C3(CCCC(C3CC2O)(C)C(=O)OC)C
• SMILES (Isomeric): C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)N(C)CCO)[C@]3(CCC[C@]([C@@H]3C[C@@H]2O)(C)C(=O)OC)C
• InChI: InChI=1S/C24H39NO5/c1-15-16(13-20(28)25(4)11-12-26)7-8-17-21(15)18(27)14-19-23(17,2)9-6-10-24(19,3)22(29)30-5/h13,15,17-19,21,26-27H,6-12,14H2,1-5H3/b16-13+/t15-,17-,18-,19+,21-,23+,24-/m0/s1
• InChI Key: WWNAKNLFTIEHKX-ZEJGPHSTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₉NO₅
• Molecular Weight: 421.60 g/mol
• Exact Mass: 421.28282334 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: 2.70

Synonyms

• DTXSID90714386
• NSC179177
• NSC-179177
• methyl (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
• 1-Phenanthrenecarboxylic acid,4a,8-trimethyl-, methyl ester, [1S2(1-alpha,4a-alpha,4b-beta,7-epsilon,8-beta,8a- alpha,9-alpha,10-beta)]

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	99.81%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.20%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.71%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.53%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.08%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	87.76%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.80%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.57%	95.56%
CHEMBL237	P41145	Kappa opioid receptor	86.46%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.33%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.27%	95.50%
CHEMBL233	P35372	Mu opioid receptor	85.52%	97.93%
CHEMBL2996	Q05655	Protein kinase C delta	85.14%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.49%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.29%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.06%	90.08%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.86%	97.50%
CHEMBL4072	P07858	Cathepsin B	82.40%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.68%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.57%	95.89%
CHEMBL5028	O14672	ADAM10	80.54%	97.50%

Plants that contains it

• Erythrophleum chlorostachys
• Erythrophleum suaveolens

Cross-Links

• PubChem: 54606895
• LOTUS: LTS0082352
• wikiData: Q82651209