methyl (3aS,4S,5S,6E,10Z,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-diacetyloxy-2-methylbutanoyl]oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

Details

• Internal ID: 57fe0f7a-f15f-472e-b25a-632ba6536417
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: methyl (3aS,4S,5S,6E,10Z,11aR)-5-acetyloxy-4-[(2S,3S)-2,3-diacetyloxy-2-methylbutanoyl]oxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
• SMILES (Canonical): CC(C(C)(C(=O)OC1C2C(C=C(CCC=C(C1OC(=O)C)C(=O)OC)CO)OC(=O)C2=C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]([C@@](C)(C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/C(=O)OC)\CO)OC(=O)C2=C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H34O13/c1-13-21-20(38-24(13)32)11-18(12-28)9-8-10-19(25(33)35-7)22(37-16(4)30)23(21)39-26(34)27(6,40-17(5)31)14(2)36-15(3)29/h10-11,14,20-23,28H,1,8-9,12H2,2-7H3/b18-11-,19-10+/t14-,20+,21-,22-,23-,27-/m0/s1
• InChI Key: RVIZWHDRVBGGFY-VXKYNQCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₁₃
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.19994113 g/mol
• Topological Polar Surface Area (TPSA): 178.00 Ų
• XlogP: 0.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.78%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.54%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	94.18%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	86.50%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.85%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.31%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.71%	85.14%
CHEMBL5028	O14672	ADAM10	83.33%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.15%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.24%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.13%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	81.25%	98.03%

Plants that contains it

• Tetragonotheca helianthoides

Cross-Links

• PubChem: 163072907
• LOTUS: LTS0081960
• wikiData: Q105246069