CID 13241283

Details

• Internal ID: 1ac949de-9bae-4add-87ba-431fd026aa14
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 7-hydroxy-2',2'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-carbaldehyde
• SMILES (Canonical): CC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
• SMILES (Isomeric): CC1(CCCC2(C1C=O)COC(=O)C34C2C(CC(C3)C(=C)C4=O)O)C
• InChI: InChI=1S/C20H26O5/c1-11-12-7-13(22)15-19(6-4-5-18(2,3)14(19)9-21)10-25-17(24)20(15,8-12)16(11)23/h9,12-15,22H,1,4-8,10H2,2-3H3
• InChI Key: KIJKAQHLSSAHOL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 2.20

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	95.95%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.87%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.93%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.88%	100.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.15%	83.57%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.85%	85.14%
CHEMBL1871	P10275	Androgen Receptor	87.69%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.81%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.07%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.74%	83.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.09%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	82.09%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	81.47%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.24%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	81.08%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.84%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	80.75%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.36%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.02%	96.77%

Plants that contains it

• Isodon oresbius
• Isodon trichocarpus
• Isodon weisiensis

Cross-Links

• PubChem: 13241283
• LOTUS: LTS0197796
• wikiData: Q105141544