N-[(E,3R,4R,5R,9S,10S)-11-[(10R,11S,12S,14S,16S,20S,21R,22S)-12,16-dihydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide

Details

• Internal ID: 173f50cc-455d-44fb-a3cc-b7626bb1d71e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: N-[(E,3R,4R,5R,9S,10S)-11-[(10R,11S,12S,14S,16S,20S,21R,22S)-12,16-dihydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-3,5,9-trimethyl-6-oxoundec-1-enyl]-N-methylformamide
• SMILES (Canonical): CC1CC(CC(=O)OC(C(C(CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)C(C(C(C1)O)C)OC)OC)C)CC(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)OC)O
• SMILES (Isomeric): C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H](CC=CC2=NC(=CO2)C3=NC(=CO3)C4=NC(=CO4)[C@@H]([C@H]([C@H](C1)O)C)OC)OC)C)C[C@@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC)OC)O
• InChI: InChI=1S/C47H70N4O13/c1-27-19-33(53)21-43(56)64-41(22-40(58-9)28(2)15-16-37(54)30(4)44(59-10)29(3)17-18-51(7)26-52)32(6)39(57-8)13-12-14-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-11)31(5)38(55)20-27/h12,14,17-18,23-33,38-41,44-45,53,55H,13,15-16,19-22H2,1-11H3/b14-12?,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+/m0/s1
• InChI Key: MHMMVHZHFBPYJC-DVYVSZPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₀N₄O₁₃
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.49393830 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 4.80

Synonyms

• Q27136557

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
CHEMBL2581	P07339	Cathepsin D	98.59%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.48%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.59%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.62%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.05%	97.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.23%	93.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.72%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.23%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.12%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.17%	90.08%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.96%	83.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.31%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.80%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	82.18%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.13%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.12%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.12%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.80%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.10%	87.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139031585
• LOTUS: LTS0204981
• wikiData: Q104400706