[(1R,5R,6S,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-14-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate

Details

• Internal ID: 50e1a379-b4e9-4f0c-8040-ead87c0ff0ac
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1R,5R,6S,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-(3-hydroxy-3-methylbutanoyl)oxy-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.01,6.02,13.010,15]hexadec-2-en-14-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate
• SMILES (Canonical): CC(C(C)OC(=O)C)C(=O)OC1C2CC34C5CC(C3C2(C(=O)OC1C4=COC5OC(=O)CC(C)(C)O)C)O
• SMILES (Isomeric): C[C@H]([C@H](C)OC(=O)C)C(=O)O[C@@H]1[C@H]2C[C@]34[C@@H]5C[C@@H]([C@@H]3[C@]2(C(=O)O[C@H]1C4=CO[C@@H]5OC(=O)CC(C)(C)O)C)O
• InChI: InChI=1S/C27H36O11/c1-11(12(2)35-13(3)28)22(31)37-19-15-8-27-14-7-17(29)21(27)26(15,6)24(32)38-20(19)16(27)10-34-23(14)36-18(30)9-25(4,5)33/h10-12,14-15,17,19-21,23,29,33H,7-9H2,1-6H3/t11-,12+,14-,15-,17+,19-,20+,21-,23-,26+,27-/m1/s1
• InChI Key: VTJDQCOBISUPSR-WZPKBYOTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₁₁
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.22576196 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 0.90

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.39%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.18%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.29%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	89.17%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.84%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.66%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.66%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.38%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.34%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.74%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	86.70%	98.03%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.25%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.93%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.39%	93.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.98%	96.77%
CHEMBL5028	O14672	ADAM10	81.73%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.93%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.44%	91.19%

Plants that contains it

• Trixis grisebachii

Cross-Links

• PubChem: 162925741
• LOTUS: LTS0200781
• wikiData: Q105292769