Spiroleptosphol X

Details

• Internal ID: ec8bcead-b01d-40f0-887d-ddd2741386e2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(1S,2R,5S,6R,8R,11R)-11-hydroxy-8-methyl-10-oxo-2-[(1E,3E)-penta-1,3-dienyl]-7,9-dioxatricyclo[6.2.1.01,6]undec-3-en-5-yl] acetate
• SMILES (Canonical): CC=CC=CC1C=CC(C2C13C(C(O2)(OC3=O)C)O)OC(=O)C
• SMILES (Isomeric): C/C=C/C=C/[C@@H]1C=C[C@@H]([C@H]2[C@@]13[C@H]([C@](O2)(OC3=O)C)O)OC(=O)C
• InChI: InChI=1S/C17H20O6/c1-4-5-6-7-11-8-9-12(21-10(2)18)13-17(11)14(19)16(3,22-13)23-15(17)20/h4-9,11-14,19H,1-3H3/b5-4+,7-6+/t11-,12+,13+,14+,16-,17-/m1/s1
• InChI Key: VGUCCQAJGKHKAV-IUNYODBKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.20

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	95.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	90.32%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.80%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.25%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.93%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682653
• LOTUS: LTS0063838
• wikiData: Q105286061