Pinnatifidin

Details

• Internal ID: d571fae7-153a-40e4-a4eb-1bd5ae8fd03f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3aR,4aR,8aS,9aR)-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione
• SMILES (Canonical): CC1=CC(=O)CC2(C1CC3C(C2)OC(=O)C3=C)C
• SMILES (Isomeric): CC1=CC(=O)C[C@]2([C@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)C
• InChI: InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h4,11-13H,2,5-7H2,1,3H3/t11-,12+,13-,15-/m1/s1
• InChI Key: VTEFIBXQBGMXNK-QVHKTLOISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.80

Synonyms

• 35730-85-9
• NSC85234
• NSC 85234
• CHEMBL1971944
• DTXSID80957144
• NSC-85234
• Naphtho(2,3-b)furan-2,7-dione, 3,3a,4,4a,8,8a,9,9a-octahydro-5,8a-dimethyl-3-methylene-, (3aR-(3aalpha,4aalpha,8abeta,9aalpha))-
• NCI60_041868
• 5,8a-Dimethyl-3-methylidene-3,3a,4,4a,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2,7-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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.38%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.95%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.39%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.80%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.46%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.58%	93.40%
CHEMBL2996	Q05655	Protein kinase C delta	82.46%	97.79%
CHEMBL3045	P05771	Protein kinase C beta	82.30%	97.63%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.15%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.90%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.35%	95.50%

Plants that contains it

• Crataegus sanguinea
• Decachaeta ovatifolia
• Greenmaniella resinosa
• Helenium pinnatifidum

Cross-Links

• PubChem: 73465
• LOTUS: LTS0135082
• wikiData: Q82937371