teucrin H-2

Details

• Internal ID: 500479ef-14c2-4b5f-aa97-257583e23ae0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (3aR,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-10-hydroxy-8-methylspiro[3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
• SMILES (Canonical): CC1CC(C23COC(=O)C2CCCC3C14CC(OC4=O)C5=COC=C5)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@@]23COC(=O)[C@@H]2CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)O
• InChI: InChI=1S/C20H24O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h5-6,9,11,13-16,21H,2-4,7-8,10H2,1H3/t11-,13+,14+,15-,16-,19-,20+/m1/s1
• InChI Key: YIPMKFWEORGSOZ-XXHWZFJYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 2.20

Synonyms

• CHEMBL489746

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
CHEMBL3137262	O60341	LSD1/CoREST complex	95.91%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.05%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	90.15%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.92%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.55%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.33%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.33%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.33%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.14%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.28%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.57%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.02%	93.40%

Plants that contains it

• Teucrium betonicum
• Teucrium bidentatum
• Teucrium divaricatum
• Teucrium kotschyanum
• Teucrium montbretii
• Teucrium odontites
• Teucrium scordium
• Teucrium subspinosum

Cross-Links

• PubChem: 13120894
• LOTUS: LTS0052704
• wikiData: Q104395065