(-)-13beta-Hydroxystylopine

Details

• Internal ID: 12146df1-d38b-4660-af0f-2c335376d3ff
• Taxonomy: Alkaloids and derivatives > Protoberberine alkaloids and derivatives
• IUPAC Name: (1R,24R)-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-24-ol
• SMILES (Canonical): C1CN2CC3=C(C=CC4=C3OCO4)C(C2C5=CC6=C(C=C51)OCO6)O
• SMILES (Isomeric): C1CN2CC3=C(C=CC4=C3OCO4)[C@H]([C@H]2C5=CC6=C(C=C51)OCO6)O
• InChI: InChI=1S/C19H17NO5/c21-18-11-1-2-14-19(25-9-22-14)13(11)7-20-4-3-10-5-15-16(24-8-23-15)6-12(10)17(18)20/h1-2,5-6,17-18,21H,3-4,7-9H2/t17-,18-/m1/s1
• InChI Key: DKRYSHHGXFYAHR-QZTJIDSGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇NO₅
• Molecular Weight: 339.30 g/mol
• Exact Mass: 339.11067264 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.90

Synonyms

• 53777-76-7
• 4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizin-13-ol, 6,7,12b,13-tetrahydro-, (12bR-(12balpha,13beta))-
• 4H-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizin-13-ol, 6,7,12b,13-tetrahydro-, (12bR-trans)-
• DTXSID50202052

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
CHEMBL5697	Q9GZT9	Egl nine homolog 1	96.20%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.76%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.77%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.98%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.33%	95.89%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	87.52%	82.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.40%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.15%	86.33%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	84.38%	96.42%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.73%	90.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.32%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.15%	97.09%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.01%	90.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.73%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.48%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.68%	92.62%

Plants that contains it

• Angelica dahurica
• Artabotrys maingayi
• Corydalis ophiocarpa
• Corydalis saxicola
• Corydalis ternata
• Diospyros ebenum
• Lappula squarrosa
• Ligularia sagitta
• Mezzettia parviflora
• Piper methysticum
• Psacalium peltatum
• Senna spectabilis
• Stachys plumosa
• Symphytum officinale
• Thuja plicata
• Ulex parviflorus subsp. airensis
• Vepris heterophylla

Cross-Links

• PubChem: 6452886
• NPASS: NPC116027
• LOTUS: LTS0241717
• wikiData: Q83075306