Isodonoiol

Details

• Internal ID: a3d69318-b46d-4851-aa44-d5b02c5b2fc1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: [(1S,4S,8R,9R,10S,11S,13S)-11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC12C(CCC(C1CO)(C)C)OC(=O)C34C2C(CC(C3)C(=C)C4=O)O
• SMILES (Isomeric): CC(=O)OC[C@@]12[C@H](CCC([C@H]1CO)(C)C)OC(=O)[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O
• InChI: InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)26)19(27)29-16-5-6-20(3,4)15(9-23)22(16,17)10-28-12(2)24/h13-17,23,25H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17-,21+,22+/m1/s1
• InChI Key: OCELUFZNLBUKGF-MVVUPFSZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₇
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.19915329 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 1.60

Synonyms

• Rabdosin C

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.41%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.13%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.39%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.99%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.36%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.53%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.29%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.83%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.43%	82.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.92%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.39%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.26%	95.71%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.70%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.61%	97.14%

Plants that contains it

• Isodon henryi
• Isodon japonicus
• Isodon longitubus

Cross-Links

• PubChem: 51346130
• LOTUS: LTS0236309
• wikiData: Q104394690