Gageomacrolactin 3

Details

• Internal ID: 851b96a1-868b-4f63-a4b5-788e4aa30202
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3Z,5E,8S,9E,11Z,14S,16R,17E,24R)-14,16-dihydroxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one
• SMILES (Canonical): CC1CCCCCC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)OC2C(C(C(C(O2)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1CCCCC/C=C/[C@@H](C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O
• InChI: InChI=1S/C30H46O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h5-6,8-12,14,16,18,21-25,27-33,35-37H,2-4,7,13,15,17,19-20H2,1H3/b9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1
• InChI Key: HUEUKSNRFPKEMR-VSIUFNMPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₁₀
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.30909766 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 3.20

Synonyms

• 1428653-23-9
• (3Z,5E,8S,9E,11Z,14S,16R,17E,24R)-14,16-dihydroxy-24-methyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17-pentaen-2-one
• CHEMBL2289501

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.33%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.10%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.62%	96.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.32%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.13%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.40%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.27%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.49%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.50%	97.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.87%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.83%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76334759
• LOTUS: LTS0082787
• wikiData: Q105033755