cis-Dihydronarciclasine

Details

• Internal ID: 344b0d9f-575b-4102-b287-aa6d14db536e
• Taxonomy: Alkaloids and derivatives > Amaryllidaceae alkaloids > Phenanthridine- and phenanthridone-type amaryllidaceae alkaloids
• IUPAC Name: 2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
• SMILES (Canonical): C1C2C(C(C(C1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O
• SMILES (Isomeric): C1C2C(C(C(C1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O
• InChI: InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)
• InChI Key: SBTGHBALOCEVOR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₇
• Molecular Weight: 309.27 g/mol
• Exact Mass: 309.08485182 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: -0.60

Synonyms

• 40042-04-4
• NSC381837
• CHEMBL1987575
• DTXSID50960504
• NSC381838
• NSC-381837
• NSC-381838
• B657832K144
• B657832K145
• 1,2,3,4,4a,11b-Hexahydro-9H-[1,3]dioxolo[4,5-j]phenanthridine-2,3,4,6,7-pentol

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.57%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.49%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.62%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.19%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.15%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.97%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.06%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.83%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.32%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.27%	92.62%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.66%	96.11%
CHEMBL4208	P20618	Proteasome component C5	80.53%	90.00%

Plants that contains it

• Zephyranthes candida

Cross-Links

• PubChem: 436050
• LOTUS: LTS0208744
• wikiData: Q82941722