13-deacetoxyaustalide I

Details

• Internal ID: 8efd358c-200b-4ee2-81b2-97f3e0a626f3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (1R,13S,14R,20S)-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.03,11.05,9.014,20]docosa-3(11),4,9-triene-8,17-dione
• SMILES (Canonical): CC1=C2COC(=O)C2=C(C3=C1OC4(CCC5C(OC(=O)CCC5(C4C3)C)(C)C)C)OC
• SMILES (Isomeric): CC1=C2COC(=O)C2=C(C3=C1O[C@@]4(CC[C@H]5[C@]([C@@H]4C3)(CCC(=O)OC5(C)C)C)C)OC
• InChI: InChI=1S/C25H32O6/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)30-23(2,3)16(24)7-10-25(17,5)31-20(13)14/h16-17H,7-12H2,1-6H3/t16-,17+,24-,25-/m1/s1
• InChI Key: IPIYDMBLPWQZGB-AXNGDHQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₆
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.21988874 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 4.20

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	96.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.97%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.18%	97.09%
CHEMBL1871	P10275	Androgen Receptor	90.88%	96.43%
CHEMBL4302	P08183	P-glycoprotein 1	90.43%	92.98%
CHEMBL2581	P07339	Cathepsin D	88.22%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.98%	97.14%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	87.37%	98.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.22%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.56%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.48%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	84.30%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.03%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.22%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.88%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.83%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.59%	89.05%

Plants that contains it

• Vaccinium angustifolium
• Vitis vinifera

Cross-Links

• PubChem: 139588403
• LOTUS: LTS0150341
• wikiData: Q105216425