Isororidin A

Details

• Internal ID: 0c6da9ae-78d7-4d69-8516-381f0e7b34e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: (1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26S)-12-hydroxy-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
• SMILES (Canonical): CC1CCOC(C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4)C(C)O
• SMILES (Isomeric): C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@H](C)O
• InChI: InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19+,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1
• InChI Key: NSFWWJIQIKBZMJ-NYUDFZJYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₉
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.26723285 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.20

Synonyms

• 84773-08-0
• CHEMBL341800
• (6'R,13'S) Isororidin A

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	96.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.88%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.20%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.47%	96.47%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	92.08%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.90%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.70%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.12%	89.00%
CHEMBL1871	P10275	Androgen Receptor	84.88%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.69%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.54%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.53%	94.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.95%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.89%	86.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.55%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.63%	93.04%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.44%	99.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.32%	95.89%

Plants that contains it

• Olearia teretifolia

Cross-Links

• PubChem: 73352797
• LOTUS: LTS0210692
• wikiData: Q105378301