Herbimycin E

Details

• Internal ID: de27df8a-c61e-41b0-80a2-a5e3ff818237
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-22-hydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate
• SMILES (Canonical): CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=C(C(=CC(=O)C2=O)C1OC)O)C)OC)OC(=O)N)C)C)OC)OC
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=C(C(=CC(=O)C2=O)[C@@H]1OC)O)/C)OC)OC(=O)N)\C)C)OC)OC
• InChI: InChI=1S/C30H42N2O10/c1-15-10-9-11-21(38-5)28(42-30(31)37)17(3)12-16(2)27(41-8)22(39-6)13-18(4)26(40-7)19-14-20(33)25(35)23(24(19)34)32-29(15)36/h9-12,14,16,18,21-22,26-28,34H,13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9-,15-10+,17-12+/t16-,18-,21-,22-,26+,27+,28-/m0/s1
• InChI Key: JPFKXBRAIMKSHO-PVMVKREDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₁₀
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.28394554 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 1.00

Synonyms

• CHEMBL2419114

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.00%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.10%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.35%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.93%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.87%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.98%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.85%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.74%	96.77%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.58%	93.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.31%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.01%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	82.97%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.78%	96.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.42%	97.28%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.17%	95.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.73%	97.33%
CHEMBL2581	P07339	Cathepsin D	80.68%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.41%	94.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.02%	86.00%

Plants that contains it

• Dryopteris crassirhizoma

Cross-Links

• PubChem: 73355229
• LOTUS: LTS0086067
• wikiData: Q105157984