Pancracine

Details

• Internal ID: 70faace4-723f-4e7c-8772-78bd9ec59b58
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (1S,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol
• SMILES (Canonical): C1C(C(C=C2C1N3CC2C4=CC5=C(C=C4C3)OCO5)O)O
• SMILES (Isomeric): C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O
• InChI: InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1
• InChI Key: JKZMYBLUKAMPKM-XUXIUFHCSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₇NO₄
• Molecular Weight: 287.31 g/mol
• Exact Mass: 287.11575802 g/mol
• Topological Polar Surface Area (TPSA): 62.20 Ų
• XlogP: 0.00

Synonyms

• CHEMBL3978970
• CHEBI:31958
• BDBM50190647
• Q27114735
• (1S,12R,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2(10),3,8,17-tetraene-15,16-diol
• (1S,13S,15S,16S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol

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
CHEMBL4040	P28482	MAP kinase ERK2	98.06%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.25%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.70%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.24%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.55%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.13%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.81%	89.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.56%	85.14%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.05%	80.96%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.96%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.76%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	82.02%	96.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.83%	90.24%

Plants that contains it

• Amaryllis belladonna
• Hippeastrum vittatum
• Narcissus poeticus subsp. radiiflorus
• Pancratium canariense
• Pancratium maritimum
• Pancratium sickenbergeri

Cross-Links

• PubChem: 443688
• LOTUS: LTS0086552
• wikiData: Q27114735