(1S,5S,6E,7S,14R,15R,16R,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-ene-3,11-dione

Details

• Internal ID: 0a22973f-f9fa-442f-b33c-e0231fc3edb8
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1S,5S,6E,7S,14R,15R,16R,17R)-6-ethylidene-16-(hydroxymethyl)-14,17-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8,12-trioxatricyclo[13.2.1.05,10]octadec-9-ene-3,11-dione
• SMILES (Canonical): CC=C1C2CC(=O)OC3CC(C(COC(=O)C2=COC1OC4C(C(C(C(O4)CO)O)O)O)C)C(C3C)CO
• SMILES (Isomeric): C/C=C/1\[C@@H]2CC(=O)O[C@H]3C[C@H]([C@H](COC(=O)C2=CO[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H]([C@H]3C)CO
• InChI: InChI=1S/C26H38O12/c1-4-13-15-6-20(29)36-18-5-14(16(7-27)12(18)3)11(2)9-34-24(33)17(15)10-35-25(13)38-26-23(32)22(31)21(30)19(8-28)37-26/h4,10-12,14-16,18-19,21-23,25-28,30-32H,5-9H2,1-3H3/b13-4+/t11-,12+,14+,15-,16-,18-,19+,21+,22-,23+,25-,26-/m0/s1
• InChI Key: UYXDHLVWIBOTCN-VSMLOBLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₂
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23632664 g/mol
• Topological Polar Surface Area (TPSA): 181.00 Ų
• XlogP: -0.30

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.06%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.68%	86.92%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.47%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.33%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.85%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	86.15%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.70%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.37%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.51%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.50%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	83.13%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	81.66%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.11%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.27%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.17%	95.83%

Plants that contains it

• Jasminum nudiflorum

Cross-Links

• PubChem: 163186984
• LOTUS: LTS0198944
• wikiData: Q105282015