15-Hydroxygeldanamycin

Details

• Internal ID: 3988b83e-0718-4815-af9b-d9afbc7d61c4
• Taxonomy: Organic acids and derivatives > Vinylogous esters
• IUPAC Name: [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-13,17-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES (Canonical): CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1O)C2=O)OC)C)OC)OC(=O)N)C)C)O)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=CC(=O)C(=C([C@@H]1O)C2=O)OC)\C)OC)OC(=O)N)/C)C)O)OC
• InChI: InChI=1S/C29H40N2O10/c1-14-9-8-10-20(38-5)26(41-29(30)37)17(4)11-15(2)23(33)21(39-6)12-16(3)24(34)22-25(35)18(31-28(14)36)13-19(32)27(22)40-7/h8-11,13,15-16,20-21,23-24,26,33-34H,12H2,1-7H3,(H2,30,37)(H,31,36)/b10-8-,14-9-,17-11-/t15-,16-,20-,21-,23+,24+,26-/m0/s1
• InChI Key: UCBVCEVBUMICFC-SCCFEFTKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀N₂O₁₀
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.26829548 g/mol
• Topological Polar Surface Area (TPSA): 184.00 Ų
• XlogP: 0.90

Synonyms

• [(4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-13,17-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• (((4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-3,13,17-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo(16.3.1)docosa-1(21),2,4,6,10,18-hexaen-9-yl)oxy)methanimidate
• ((4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-13,17-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18-pentaen-9-yl) carbamate
• {[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-3,13,17-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-20,22-dioxo-2-azabicyclo[16.3.1]docosa-1(21),2,4,6,10,18-hexaen-9-yl]oxy}methanimidate
• RefChem:78822
• CHEBI:206701

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.75%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.88%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.67%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.89%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.60%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.96%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.46%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.40%	91.07%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.36%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.92%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.07%	91.19%
CHEMBL2535	P11166	Glucose transporter	83.17%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.92%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.92%	96.47%
CHEMBL5028	O14672	ADAM10	80.66%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.30%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.07%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585610
• LOTUS: LTS0161379
• wikiData: Q77483517