Austin

Details

• Internal ID: a21f3a6c-4a44-4411-bfc3-624d98864fef
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(1S,2R,5S,8R,9R,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-8-yl] acetate
• SMILES (Canonical): CC1C2(C(=O)OC3(C(C4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O
• SMILES (Isomeric): C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)OC(=O)C)C)O
• InChI: InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1
• InChI Key: DEMDOYQPCDXCEB-WLEVADLXSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₉
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.20463259 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.40

Synonyms

• 61103-89-7
• TTT25XE98E
• UNII-TTT25XE98E
• NSC 280416
• NSC-280416
• DTXSID00893994
• Q27290349
• (3S-(3.ALPHA.,3A.ALPHA.,6.BETA.,7.BETA.,9.BETA.,11A.BETA.,11B.BETA.))-7-(ACETYLOXY)-3,3A,6,7,11,11A-HEXAHYDRO-3A-HYDROXY-2',2',3,6,8,11A-HEXAMETHYL-12-METHYLENESPIRO(1H-6,11B-METHANO-4H-FURO(3,4-E)(3)BENZOXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE
• SPIRO(1H-6,11B-METHANO-4H-FURO(3,4-E)(3)BENZOXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE, 7-(ACETYLOXY)-3,3A,6,7,11,11A-HEXAHYDRO-3A-HYDROXY-2',2',3,6,8,11A-HEXAMETHYL-12-METHYLENE-, (3S,3'S,3AS,6R,7R,11AR,11BS)-
• SPIRO(3AH-6,11B-METHANO-3H-BENZO(E)FURO(3,4-C)OXOCIN-9(10H),3'(6'H)-(2H)PYRAN)-1,4,6'-TRIONE, 7-(ACETYLOXY)-6,7,11,11A-TETRAHYDRO-3A-HYDROXY-2',2',3,6,8,11A-HEXAMETHYL-12-METHYLENE-, (3S,3'S,3AS,6R,7R,11AR,11BS)-

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.75%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	88.52%	90.17%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.90%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.15%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.92%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.31%	86.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.18%	97.28%

Plants that contains it

• Aegiceras corniculatum

Cross-Links

• PubChem: 38353601
• LOTUS: LTS0161865
• wikiData: Q27290349