Thapsivillosin A

Details

• Internal ID: ff2ed46e-21cd-4985-882a-bf27f8c33ac9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)C=C(C)C)(C(C(=O)O3)(C)O)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)C=C(C)C)([C@](C(=O)O3)(C)O)O
• InChI: InChI=1S/C32H42O12/c1-11-16(5)27(35)41-24-18(7)22-23(25(24)42-28(36)17(6)12-2)30(9,44-19(8)33)14-20(40-21(34)13-15(3)4)32(39)26(22)43-29(37)31(32,10)38/h11-13,20,23-26,38-39H,14H2,1-10H3/b16-11-,17-12-/t20-,23+,24-,25-,26-,30-,31+,32+/m0/s1
• InChI Key: LWNKGMGHTUCOSK-OKZDCDEASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₂
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.26762677 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 2.40

Synonyms

• 2-Butenoic acid, 2-methyl- 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((3-methyl-1-oxo-2-butenyl)oxy)-2-oxoazuleno(4,5-b)furan-7,8-diyl ester, (3R-(3alpha,3abeta,4alpha,6beta,7beta(Z),8alpha(Z),9balpha))-
• 81127-16-4
• SCHEMBL21675306

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.82%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.24%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.79%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.36%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.71%	93.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.61%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.42%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.88%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.49%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.05%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.94%	91.19%

Plants that contains it

• Thapsia garganica

Cross-Links

• PubChem: 129010976
• LOTUS: LTS0221247
• wikiData: Q105158424