Nummularine P

Details

• Internal ID: fbc3f54e-ee4a-4f2c-8f4a-462cedb33b65
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: N-[1-[(13Z)-16-methoxy-10-(2-methylpropyl)-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES (Canonical): CC(C)CC1C(=O)NC=CC2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)NC(=O)C(C)NC)OC
• SMILES (Isomeric): CC(C)CC1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)NC(=O)C(C)NC)OC
• InChI: InChI=1S/C29H43N5O6/c1-16(2)14-21-27(36)31-12-10-19-15-20(8-9-22(19)39-7)40-23-11-13-34(25(23)28(37)32-21)29(38)24(17(3)4)33-26(35)18(5)30-6/h8-10,12,15-18,21,23-25,30H,11,13-14H2,1-7H3,(H,31,36)(H,32,37)(H,33,35)/b12-10-
• InChI Key: GCQKZEBOTMIJGB-BENRWUELSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₃N₅O₆
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.32133411 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

• 110187-25-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9127	91.27%
Caco-2	-	0.7647	76.47%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6531	65.31%
OATP2B1 inhibitior	-	0.7102	71.02%
OATP1B1 inhibitior	+	0.8703	87.03%
OATP1B3 inhibitior	+	0.9238	92.38%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7595	75.95%
P-glycoprotein inhibitior	+	0.8428	84.28%
P-glycoprotein substrate	+	0.8636	86.36%
CYP3A4 substrate	+	0.7022	70.22%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.7698	76.98%
CYP3A4 inhibition	+	0.6286	62.86%
CYP2C9 inhibition	-	0.8582	85.82%
CYP2C19 inhibition	-	0.7702	77.02%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	-	0.7847	78.47%
CYP2C8 inhibition	+	0.5280	52.80%
CYP inhibitory promiscuity	-	0.8540	85.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5766	57.66%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9646	96.46%
Skin irritation	-	0.7925	79.25%
Skin corrosion	-	0.9307	93.07%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7296	72.96%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	-	0.8834	88.34%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6941	69.41%
Acute Oral Toxicity (c)	III	0.6400	64.00%
Estrogen receptor binding	+	0.6831	68.31%
Androgen receptor binding	+	0.6360	63.60%
Thyroid receptor binding	+	0.6558	65.58%
Glucocorticoid receptor binding	+	0.7677	76.77%
Aromatase binding	+	0.5465	54.65%
PPAR gamma	+	0.7219	72.19%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	+	0.7554	75.54%

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	98.73%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.62%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.68%	94.66%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.67%	97.25%
CHEMBL3837	P07711	Cathepsin L	94.34%	96.61%
CHEMBL4072	P07858	Cathepsin B	93.09%	93.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	92.35%	89.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.71%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.17%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.55%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.14%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.09%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.87%	98.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.51%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.47%	96.21%
CHEMBL2535	P11166	Glucose transporter	87.22%	98.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.75%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.96%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.58%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.87%	96.00%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.83%	97.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.83%	91.03%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.52%	83.10%
CHEMBL5028	O14672	ADAM10	81.04%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.00%	93.56%
CHEMBL1255126	O15151	Protein Mdm4	80.30%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.04%	89.62%

Plants that contains it

• Ziziphus nummularia
• Ziziphus rugosa

Cross-Links

• PubChem: 6442884
• LOTUS: LTS0174214
• wikiData: Q104394312