3beta-[4-Oxo-4-[[(S)-1-carboxy-4-guanidinobutyl]amino]butanoyloxy]-14-hydroxy-5beta-bufa-20,22-dienolide

Details

• Internal ID: 990e3527-a862-424a-9f32-c160e3572631
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
• SMILES (Canonical): CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)OC(=O)CCC(=O)NC(CCCN=C(N)N)C(=O)O
• SMILES (Isomeric): C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C34H50N4O8/c1-32-14-11-22(46-29(41)10-8-27(39)38-26(30(42)43)4-3-17-37-31(35)36)18-21(32)6-7-25-24(32)12-15-33(2)23(13-16-34(25,33)44)20-5-9-28(40)45-19-20/h5,9,19,21-26,44H,3-4,6-8,10-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t21-,22+,23-,24+,25-,26+,32+,33-,34+/m1/s1
• InChI Key: VSYAVGJIENUTGR-LKWJOGBFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₀N₄O₈
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.36286457 g/mol
• Topological Polar Surface Area (TPSA): 204.00 Ų
• XlogP: 1.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.42%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.42%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.33%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.05%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	95.51%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.97%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.62%	82.69%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.25%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.04%	90.71%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	91.09%	88.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.18%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.51%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.01%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.67%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.07%	98.05%
CHEMBL5028	O14672	ADAM10	86.03%	97.50%
CHEMBL2514	O95665	Neurotensin receptor 2	85.13%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.81%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.31%	96.47%
CHEMBL233	P35372	Mu opioid receptor	82.17%	97.93%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.88%	82.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.82%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.25%	94.23%

Plants that contains it

• Aruncus dioicus
• Buxus sempervirens
• Dysoxylum lenticellatum
• Hesperocyparis macrocarpa
• Isocoma veneta
• Kochia trichophylla
• Leuzea carthamoides
• Petchia madagascariensis
• Piper kadsura
• Potentilla multifida
• Psephellus trinervius
• Saururus cernuus
• Seriphidium oranense
• Strychnos fendleri
• Vicia villosa
• Vitex megapotamica

Cross-Links

• PubChem: 102595428
• NPASS: NPC13326
• LOTUS: LTS0089191
• wikiData: Q105292594