Lancifodilactone N

Details

• Internal ID: d2d4cc94-a4ba-4ffa-87a8-96b78d58ae5c
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-tetrone
• SMILES (Canonical): CC1C2C3C(C(C(=O)O3)(C)O)OC45C2C(C1=O)(CCC6(O4)CC78C(CC=C6C5=O)C(OC7CC(=O)O8)(C)C)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@@H]3[C@@H]([C@@](C(=O)O3)(C)O)O[C@@]45[C@@H]2[C@@](C1=O)(CC[C@]6(O4)C[C@@]78[C@@H](CC=C6C5=O)C(O[C@@H]7CC(=O)O8)(C)C)C
• InChI: InChI=1S/C29H34O10/c1-12-17-18-22(26(5,34)23(33)35-18)38-29-19(17)25(4,20(12)31)8-9-27(39-29)11-28-14(7-6-13(27)21(29)32)24(2,3)36-15(28)10-16(30)37-28/h6,12,14-15,17-19,22,34H,7-11H2,1-5H3/t12-,14-,15+,17+,18+,19-,22-,25-,26+,27-,28+,29-/m0/s1
• InChI Key: XDISQVVKDHLTOE-LGYFHCBISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₀
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.21519728 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.70

Synonyms

• CHEMBL445713

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.45%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.01%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.92%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.92%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.87%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.66%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.93%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.43%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.30%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.54%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.35%	89.05%

Plants that contains it

• Schisandra lancifolia

Cross-Links

• PubChem: 11649593
• LOTUS: LTS0216373
• wikiData: Q105325743