Nagilactone D

Details

• Internal ID: 5f2e434e-1e60-44a6-90d7-e18e37d822a8
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,2S,4R,5R,6R,9R,17R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
• SMILES (Canonical): CCC1=C2CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
• SMILES (Isomeric): CCC1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@@H]5[C@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
• InChI: InChI=1S/C18H20O6/c1-4-9-7-5-10-13-17(2,8(7)6-11(19)22-9)15-12(24-15)14(20)18(13,3)16(21)23-10/h6,10,12-15,20H,4-5H2,1-3H3/t10-,12-,13-,14+,15-,17-,18-/m1/s1
• InChI Key: UEZYUDAMQBJVJP-CQVMLLNQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.60

Synonyms

• 19891-53-3
• CHEMBL4217857
• DTXSID60173668
• 3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1a.2.2a.4a.4b.5.9b.9c-octahydro-2-hydroxy-2,9-dimethyl-, (1aR,2R,2aR,4aR,4bR,9bS,9cS)-
• 3H,8H-Furo(2',3',4':4,5)oxireno(7,8)naphtho(2,1-c)pyran-3,8-dione, 6-ethyl-1aalpha,2,2a,4abeta,4bbeta,5,9b,9calpha-octahydro-2alpha-hydroxy-2abeta,9balpha-dimethyl-, (+)-
• Podolactone B, 7,8-deepoxy-8,14-didehydro-15-de(hydroxymethyl)-15-deoxy-, (1alpha,2alpha)-

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	96.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.59%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.34%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.76%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.62%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.99%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	83.88%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.95%	92.62%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.39%	93.65%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.24%	97.09%
CHEMBL4208	P20618	Proteasome component C5	80.02%	90.00%

Plants that contains it

• Afrocarpus gracilior
• Nageia nagi
• Nageia wallichiana

Cross-Links

• PubChem: 3084330
• LOTUS: LTS0101482
• wikiData: Q83043714