Illicidione A

Details

• Internal ID: 572bdabd-aa80-4042-a167-09f3f7b7a2d5
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,2R,4S,9R,10R,11R,14R,19R)-9,14,19-trihydroxy-4-(2-hydroxypropan-2-yl)-15,15-dimethyl-9,19-bis(prop-2-enyl)-5,16-dioxapentacyclo[9.6.2.02,6.02,10.012,17]nonadeca-6,12(17)-diene-8,18-dione
• SMILES (Canonical): CC1(C(CC2=C(O1)C3C(=O)C(C2C4C35CC(OC5=CC(=O)C4(CC=C)O)C(C)(C)O)(CC=C)O)O)C
• SMILES (Isomeric): CC1([C@@H](CC2=C(O1)[C@H]3C(=O)[C@]([C@@H]2[C@@H]4[C@]35C[C@H](OC5=CC(=O)[C@]4(CC=C)O)C(C)(C)O)(CC=C)O)O)C
• InChI: InChI=1S/C28H36O8/c1-7-9-27(33)16(30)12-17-26(13-18(35-17)24(3,4)32)20-21-14(11-15(29)25(5,6)36-21)19(22(26)27)28(34,10-8-2)23(20)31/h7-8,12,15,18-20,22,29,32-34H,1-2,9-11,13H2,3-6H3/t15-,18+,19+,20+,22-,26+,27+,28-/m1/s1
• InChI Key: MAPMVOGTJVXZRF-FTADZCBISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₈
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24101810 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.60

Synonyms

• CHEBI:67760
• CHEMBL1784751
• Q27136237

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	98.88%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.33%	89.34%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.72%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.17%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	90.80%	97.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.16%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.34%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.20%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.41%	97.25%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.55%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.97%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.91%	94.73%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.87%	80.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.64%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.46%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.96%	90.24%
CHEMBL2996	Q05655	Protein kinase C delta	80.68%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.41%	99.23%

Plants that contains it

• Illicium parvifolium subsp. oligandrum

Cross-Links

• PubChem: 54581405
• LOTUS: LTS0054384
• wikiData: Q27136237