Parvine

Details

• Internal ID: 94876d08-b17e-420a-9a51-5a395901ef56
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: 3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
• SMILES (Canonical): C1CN2C(=CC3=C(C2=O)C=NC=C3)C4=C1C5=CC=CC=C5N4
• SMILES (Isomeric): C1CN2C(=CC3=C(C2=O)C=NC=C3)C4=C1C5=CC=CC=C5N4
• InChI: InChI=1S/C18H13N3O/c22-18-14-10-19-7-5-11(14)9-16-17-13(6-8-21(16)18)12-3-1-2-4-15(12)20-17/h1-5,7,9-10,20H,6,8H2
• InChI Key: BGFQUYBVDVRJSP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃N₃O
• Molecular Weight: 287.30 g/mol
• Exact Mass: 287.105862047 g/mol
• Topological Polar Surface Area (TPSA): 49.00 Ų
• XlogP: 2.30

Synonyms

• Nauclefine
• 57103-51-2
• NSC266710
• YC1GXM1K1W
• 8,13-Dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one
• NSC-266710
• 8,13-Dihydroindolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one
• 7,8-Dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(13H)-one
• Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-
• NSC 266710
• UNII-YC1GXM1K1W
• DTXSID50205725
• HY-N10149
• AKOS040763178
• CS-0343462
• EN300-27735997
• 3,13,17-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one
• 3,13,17-triazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• 3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

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
CHEMBL255	P29275	Adenosine A2b receptor	98.10%	98.59%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.58%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.63%	85.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	93.85%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	93.12%	95.72%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.46%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.38%	88.56%
CHEMBL1781	P11387	DNA topoisomerase I	90.99%	97.00%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	90.99%	95.50%
CHEMBL2535	P11166	Glucose transporter	90.58%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.54%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	89.15%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.24%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.90%	96.39%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	85.12%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.98%	90.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.41%	89.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.69%	92.67%
CHEMBL3524	P56524	Histone deacetylase 4	82.92%	92.97%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.71%	96.09%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	82.64%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.57%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.50%	96.67%
CHEMBL4302	P08183	P-glycoprotein 1	82.16%	92.98%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.52%	93.65%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.80%	93.99%
CHEMBL4158	P49327	Fatty acid synthase	80.19%	82.50%

Plants that contains it

• Nauclea orientalis
• Nauclea parva
• Nauclea pobeguinii

Cross-Links

• PubChem: 320217
• LOTUS: LTS0067232
• wikiData: Q83079367