[(10R,11S,12R,14R,16S,20S,21R,22S,24E)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12-hydroxy-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-16-yl] carbamate

Details

• Internal ID: 542afbec-889c-4079-94e9-6b39ba136062
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(10R,11S,12R,14R,16S,20S,21R,22S,24E)-20-[(E,2S,3S,7R,8R,9R)-11-[formyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-12-hydroxy-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-16-yl] carbamate
• 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)OC(=O)N
• SMILES (Isomeric): C[C@H]1C[C@@H](CC(=O)O[C@H]([C@@H]([C@H](C/C=C/C2=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)OC(=O)N
• InChI: InChI=1S/C48H71N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-33,38-41,44-45,56H,13,15-16,19-22H2,1-11H3,(H2,49,58)/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38+,39-,40-,41-,44+,45+/m0/s1
• InChI Key: VDALFVIVHBKWES-NOYCTOLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₁N₅O₁₄
• Molecular Weight: 942.10 g/mol
• Exact Mass: 941.49975196 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 4.80

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
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.98%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.86%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.65%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.45%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.95%	95.93%
CHEMBL261	P00915	Carbonic anhydrase I	92.34%	96.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.10%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.74%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	88.79%	97.79%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.78%	83.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	88.35%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	87.84%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.28%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.17%	89.34%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.92%	90.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.58%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.48%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.16%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.54%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.62%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.92%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.75%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163194547
• LOTUS: LTS0062527
• wikiData: Q105284055