Ziziphine Q

Details

• Internal ID: bf7ffdf3-540b-44d2-8f6e-3541001a955e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R)-2-(dimethylamino)-N-[(2S)-1-[(3S,7S,13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.3.1.03,7.09,13]docosa-1(22),16,18,20-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C(C)C)C(=O)N1CCC2C1C(=O)N3CCCC3C(=O)NC=CC4=C(C=CC(=C4)O2)OC)N(C)C
• SMILES (Isomeric): CCC(C)[C@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=CC(=C4)O2)OC)N(C)C
• InChI: InChI=1S/C32H47N5O6/c1-8-20(4)27(35(5)6)30(39)34-26(19(2)3)31(40)37-17-14-25-28(37)32(41)36-16-9-10-23(36)29(38)33-15-13-21-18-22(43-25)11-12-24(21)42-7/h11-13,15,18-20,23,25-28H,8-10,14,16-17H2,1-7H3,(H,33,38)(H,34,39)/b15-13-/t20?,23-,25-,26-,27+,28-/m0/s1
• InChI Key: WZTRZZDWKVELNU-BWQXAMASSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₇N₅O₆
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.35263424 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• (2R)-2-(dimethylamino)-N-[(1S)-1-[methoxy(dioxo)[?]carbonyl]-2-methyl-propyl]-3-methyl-pentanamide
• Pentanamide, N-[(1S)-1-[[(3aS,10Z,13aS,18aS)-3,3a,12,13,13a,14,15,16,18,18a-decahydro-8-methoxy-13,18-dioxo-5,9-metheno-9H-dipyrrolo[1,2-e:3',2'-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]-2-methylpropyl]-2-(dimethylamino)-3-methyl-, (2R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9475	94.75%
Caco-2	-	0.7757	77.57%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5753	57.53%
OATP2B1 inhibitior	+	0.5776	57.76%
OATP1B1 inhibitior	+	0.8438	84.38%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9571	95.71%
P-glycoprotein inhibitior	+	0.8421	84.21%
P-glycoprotein substrate	+	0.8452	84.52%
CYP3A4 substrate	+	0.7116	71.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7357	73.57%
CYP3A4 inhibition	-	0.6018	60.18%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.7826	78.26%
CYP2D6 inhibition	-	0.8701	87.01%
CYP1A2 inhibition	-	0.8360	83.60%
CYP2C8 inhibition	+	0.5518	55.18%
CYP inhibitory promiscuity	-	0.7867	78.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9510	95.10%
Skin irritation	-	0.7985	79.85%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7297	72.97%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7302	73.02%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7772	77.72%
Acute Oral Toxicity (c)	III	0.6912	69.12%
Estrogen receptor binding	+	0.7589	75.89%
Androgen receptor binding	+	0.7151	71.51%
Thyroid receptor binding	+	0.5748	57.48%
Glucocorticoid receptor binding	+	0.7132	71.32%
Aromatase binding	+	0.5501	55.01%
PPAR gamma	+	0.6871	68.71%
Honey bee toxicity	-	0.8088	80.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8342	83.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.03%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.07%	85.14%
CHEMBL204	P00734	Thrombin	94.77%	96.01%
CHEMBL4208	P20618	Proteasome component C5	93.89%	90.00%
CHEMBL3837	P07711	Cathepsin L	92.93%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.78%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.10%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.35%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.12%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	90.37%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.86%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.49%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.59%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.70%	93.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.37%	82.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	84.95%	94.66%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	84.56%	98.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.16%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.85%	91.03%
CHEMBL340	P08684	Cytochrome P450 3A4	83.42%	91.19%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.91%	97.56%
CHEMBL3524	P56524	Histone deacetylase 4	82.59%	92.97%
CHEMBL255	P29275	Adenosine A2b receptor	81.95%	98.59%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.45%	93.00%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.00%	90.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.29%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.07%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5273926
• LOTUS: LTS0023283
• wikiData: Q105323496