methyl 2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-10-hydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate

Details

• Internal ID: c6bb5b4b-3afa-4882-be63-b54613b9bb78
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: methyl 2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-4,5-diacetyloxy-12-(furan-3-yl)-10-hydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
• SMILES (Canonical): CC1C(=O)C2C(C3(C1(CC(=O)OC3C4=COC=C4)OC5C2(C(C(C(C5OC(=O)C)OC(=O)C)(C)C)CC(=O)OC)C)C)O
• SMILES (Isomeric): C[C@H]1C(=O)[C@@H]2[C@@H]([C@@]3([C@@]1(CC(=O)O[C@H]3C4=COC=C4)O[C@@H]5[C@]2([C@H](C([C@@H]([C@@H]5OC(=O)C)OC(=O)C)(C)C)CC(=O)OC)C)C)O
• InChI: InChI=1S/C31H40O12/c1-14-22(36)21-24(37)30(7)25(17-9-10-39-13-17)42-20(35)12-31(14,30)43-27-23(40-15(2)32)26(41-16(3)33)28(4,5)18(29(21,27)6)11-19(34)38-8/h9-10,13-14,18,21,23-27,37H,11-12H2,1-8H3/t14-,18-,21+,23-,24-,25-,26+,27-,29-,30-,31-/m0/s1
• InChI Key: UXXFPSQRSDVVNR-FIBSUFAISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₀O₁₂
• Molecular Weight: 604.60 g/mol
• Exact Mass: 604.25197671 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 1.70

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	98.62%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.96%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.21%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.53%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.00%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.83%	94.00%
CHEMBL4208	P20618	Proteasome component C5	85.17%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.96%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.10%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	83.17%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.39%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.97%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.81%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.05%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.92%	95.89%
CHEMBL5028	O14672	ADAM10	80.70%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.53%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.48%	91.49%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 122179347
• LOTUS: LTS0074459
• wikiData: Q105281156