(2S)-2-[[5-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Details

• Internal ID: 3035a5a0-dd89-45d6-bc73-8381eab35b37
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
• IUPAC Name: (2S)-2-[[5-[[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES (Canonical): CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)OC(=O)CCCC(=O)NC(CCCN=C(N)N)C(=O)O)C)C)C6=COC(=O)C=C6
• SMILES (Isomeric): CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C)C)C6=COC(=O)C=C6
• InChI: InChI=1S/C37H52N4O10/c1-20(42)49-31-30(21-9-12-28(44)48-19-21)36(3)16-14-24-25(37(36)32(31)51-37)11-10-22-18-23(13-15-35(22,24)2)50-29(45)8-4-7-27(43)41-26(33(46)47)6-5-17-40-34(38)39/h9,12,19,22-26,30-32H,4-8,10-11,13-18H2,1-3H3,(H,41,43)(H,46,47)(H4,38,39,40)/t22-,23+,24+,25-,26+,30+,31-,32-,35+,36-,37-/m1/s1
• InChI Key: BHBXSEJUUXUOLE-OYOWPSGPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂N₄O₁₀
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.36834387 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 2.30

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	99.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.28%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.36%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL204	P00734	Thrombin	95.06%	96.01%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.96%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.39%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.16%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.97%	82.69%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.90%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.82%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	88.59%	90.17%
CHEMBL5028	O14672	ADAM10	85.88%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.78%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	84.66%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.28%	94.62%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.62%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.31%	95.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.13%	82.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.09%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.37%	93.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.35%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.32%	98.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.91%	95.71%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.52%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.17%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163044499
• LOTUS: LTS0208558
• wikiData: Q104935852