Acetoxydehdroaustin

Details

• Internal ID: bacf80f3-610b-4cb1-8b03-0f6770b23f84
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [(1R,2R,3S,5S,7S,8S,9R,12S,13S)-8-acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-3-yl] acetate
• SMILES (Canonical): CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CC(C5(C3(C4=C)C(=O)O1)C)OC(=O)C)C=CC(=O)OC6(C)C)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1[C@@]23C(=O)O[C@]4([C@@H]([C@]5(O2)C(=C)[C@]6(C[C@@H]([C@]5([C@@]3(C4=C)C(=O)O1)C)OC(=O)C)C=CC(=O)OC6(C)C)OC(=O)C)C
• InChI: InChI=1S/C29H32O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h10-11,15,18,20H,1-2,12H2,3-9H3/t15-,18-,20-,24+,25-,26+,27+,28+,29-/m0/s1
• InChI Key: YQYVCCPRXKJSEE-PCMJMYSASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂O₁₁
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.19446183 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 1.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.53%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.82%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	91.76%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.49%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.00%	96.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.28%	85.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.68%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.63%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.42%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.99%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.20%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.36%	99.17%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 146684978
• LOTUS: LTS0176048
• wikiData: Q105352656