Zeamine I

Details

• Internal ID: 0bde2900-29e5-4843-96b8-3e51ca197837
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 4-amino-3-hydroxy-5-methyl-N-(11,19,27,35-tetraamino-3-hydroxytetracontyl)hexanamide
• SMILES (Canonical): CCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCNC(=O)CC(C(C(C)C)N)O)O)N)N)N)N
• SMILES (Isomeric): CCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCNC(=O)CC(C(C(C)C)N)O)O)N)N)N)N
• InChI: InChI=1S/C47H100N6O3/c1-4-5-18-27-40(48)28-19-10-6-11-20-29-41(49)30-21-12-7-13-22-31-42(50)32-23-14-8-15-24-33-43(51)34-25-16-9-17-26-35-44(54)36-37-53-46(56)38-45(55)47(52)39(2)3/h39-45,47,54-55H,4-38,48-52H2,1-3H3,(H,53,56)
• InChI Key: UAOMSZIJNSGZFX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₁₀₀N₆O₃
• Molecular Weight: 797.30 g/mol
• Exact Mass: 796.78569107 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 9.40
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 43

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9236	92.36%
Caco-2	-	0.8525	85.25%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7085	70.85%
OATP2B1 inhibitior	-	0.5617	56.17%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7791	77.91%
BSEP inhibitior	+	0.7393	73.93%
P-glycoprotein inhibitior	+	0.6690	66.90%
P-glycoprotein substrate	+	0.6199	61.99%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6200	62.00%
CYP2D6 substrate	-	0.7150	71.50%
CYP3A4 inhibition	-	0.8578	85.78%
CYP2C9 inhibition	-	0.7916	79.16%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.6358	63.58%
CYP1A2 inhibition	-	0.7266	72.66%
CYP2C8 inhibition	-	0.9357	93.57%
CYP inhibitory promiscuity	-	0.9035	90.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6595	65.95%
Eye corrosion	-	0.9582	95.82%
Eye irritation	-	0.8939	89.39%
Skin irritation	-	0.8571	85.71%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3927	39.27%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.9010	90.10%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5668	56.68%
Acute Oral Toxicity (c)	III	0.7110	71.10%
Estrogen receptor binding	+	0.7557	75.57%
Androgen receptor binding	-	0.4878	48.78%
Thyroid receptor binding	+	0.5331	53.31%
Glucocorticoid receptor binding	+	0.6058	60.58%
Aromatase binding	+	0.6559	65.59%
PPAR gamma	+	0.6923	69.23%
Honey bee toxicity	-	0.9627	96.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5886	58.86%
Fish aquatic toxicity	-	0.6718	67.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	99.00%	97.29%
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.71%	83.82%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	94.85%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.58%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.56%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	92.17%	89.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.01%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	89.82%	98.03%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.66%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.48%	95.17%
CHEMBL2885	P07451	Carbonic anhydrase III	88.45%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.22%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	85.97%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.78%	91.11%
CHEMBL256	P0DMS8	Adenosine A3 receptor	85.61%	95.93%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	85.61%	90.24%
CHEMBL221	P23219	Cyclooxygenase-1	84.61%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.56%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.94%	98.75%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.33%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.27%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.11%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.00%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.99%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.52%	90.71%
CHEMBL3776	Q14790	Caspase-8	82.07%	97.06%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.64%	95.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.51%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	80.73%	97.79%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.18%	86.67%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.15%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101896924
• LOTUS: LTS0211937
• wikiData: Q104198008