Nagilactone F

Details

• Internal ID: cc92f83a-64d2-4781-a5d6-9eba12d6c08c
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: (1S,6R,9R,12S,16R)-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
• SMILES (Canonical): CC(C)C1C2=CC3C4C(C2=CC(=O)O1)(CCCC4(C(=O)O3)C)C
• SMILES (Isomeric): CC(C)[C@@H]1C2=C[C@@H]3[C@@H]4[C@@](C2=CC(=O)O1)(CCC[C@@]4(C(=O)O3)C)C
• InChI: InChI=1S/C19H24O4/c1-10(2)15-11-8-13-16-18(3,12(11)9-14(20)23-15)6-5-7-19(16,4)17(21)22-13/h8-10,13,15-16H,5-7H2,1-4H3/t13-,15-,16-,18-,19+/m1/s1
• InChI Key: DYJDPNXKUMPXEJ-DZLVSBGCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.10

Synonyms

• 36912-00-2
• CHEMBL1765574
• CHEBI:68293
• (1S,6R,9R,12S,16R)-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
• BDBM50341205
• NSC 251688
• Q27136789
• (3aS,5aR,7R,10bS,10cR)-3a,10b-dimethyl-7-(propan-2-yl)-1,2,3,3a,5a,7,10b,10c-octahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dione

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.00%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.96%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.62%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.62%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.25%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.98%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.22%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.12%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.09%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.92%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.89%	93.56%

Plants that contains it

• Afrocarpus gracilior
• Nageia nagi
• Podocarpus latifolius
• Podocarpus macrophyllus
• Retrophyllum rospigliosii

Cross-Links

• PubChem: 181498
• LOTUS: LTS0144226
• wikiData: Q27136789