Geodiamolide A

Details

• Internal ID: 395ce008-04f3-4fd0-9fc3-22355b711986
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12S,14E,16R,18S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
• SMILES (Canonical): CC1CC(OC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=CC(=C(C=C2)O)I)C)C
• SMILES (Isomeric): C[C@@H]\1C[C@@H](OC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=CC(=C(C=C2)O)I)C)C
• InChI: InChI=1S/C28H40IN3O6/c1-15-10-16(2)12-18(4)38-28(37)20(6)31-26(35)23(14-21-8-9-24(33)22(29)13-21)32(7)27(36)19(5)30-25(34)17(3)11-15/h8-10,13,16-20,23,33H,11-12,14H2,1-7H3,(H,30,34)(H,31,35)/b15-10+/t16-,17-,18-,19-,20-,23+/m0/s1
• InChI Key: QMYRWKWZINECMT-SVSKSJJFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀IN₃O₆
• Molecular Weight: 641.50 g/mol
• Exact Mass: 641.19618 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 4.10

Synonyms

• CHEMBL492178
• SCHEMBL7923236
• Q58191896

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	98.13%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.22%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.41%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.36%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.35%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.53%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	91.47%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.66%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.08%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.04%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.71%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.62%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.03%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.92%	90.08%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.35%	93.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.88%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.27%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.39%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11814284
• LOTUS: LTS0123643
• wikiData: Q58191896