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Zeamine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 55d6d901-433b-48cc-acbb-3aa67e11e34b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name 6-amino-3,5-dihydroxy-7-methyl-N-(11,19,27,35-tetraamino-3-hydroxytetracontyl)octanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H104N6O4/c1-4-5-18-27-41(50)28-19-10-6-11-20-29-42(51)30-21-12-7-13-22-31-43(52)32-23-14-8-15-24-33-44(53)34-25-16-9-17-26-35-45(56)36-37-55-48(59)39-46(57)38-47(58)49(54)40(2)3/h40-47,49,56-58H,4-39,50-54H2,1-3H3,(H,55,59)
InChI Key VLJURIPGVYZMCR-UHFFFAOYSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C49H104N6O4
Molecular Weight 841.40 g/mol
Exact Mass 840.81190582 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 9.80
Atomic LogP (AlogP) 9.15
H-Bond Acceptor 9
H-Bond Donor 9
Rotatable Bonds 45

Synonyms

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SCHEMBL13366833
DTXSID401044005
1226515-90-7

2D Structure

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2D Structure of Zeamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8335 83.35%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6871 68.71%
OATP2B1 inhibitior - 0.5619 56.19%
OATP1B1 inhibitior + 0.9219 92.19%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8291 82.91%
BSEP inhibitior + 0.7197 71.97%
P-glycoprotein inhibitior + 0.6793 67.93%
P-glycoprotein substrate + 0.7093 70.93%
CYP3A4 substrate + 0.5293 52.93%
CYP2C9 substrate - 0.6200 62.00%
CYP2D6 substrate - 0.7150 71.50%
CYP3A4 inhibition - 0.8193 81.93%
CYP2C9 inhibition - 0.8358 83.58%
CYP2C19 inhibition - 0.8348 83.48%
CYP2D6 inhibition - 0.7116 71.16%
CYP1A2 inhibition - 0.7954 79.54%
CYP2C8 inhibition - 0.9081 90.81%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6778 67.78%
Eye corrosion - 0.9690 96.90%
Eye irritation - 0.8929 89.29%
Skin irritation - 0.8666 86.66%
Skin corrosion - 0.9556 95.56%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5475 54.75%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8981 89.81%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity + 0.5260 52.60%
Acute Oral Toxicity (c) III 0.7247 72.47%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.5742 57.42%
Thyroid receptor binding + 0.5194 51.94%
Glucocorticoid receptor binding + 0.5941 59.41%
Aromatase binding + 0.6774 67.74%
PPAR gamma + 0.6937 69.37%
Honey bee toxicity - 0.9444 94.44%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6086 60.86%
Fish aquatic toxicity - 0.6230 62.30%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.82% 97.29%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.88% 83.82%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.24% 96.47%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.79% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.12% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.23% 95.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.10% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 90.99% 89.63%
CHEMBL2885 P07451 Carbonic anhydrase III 90.40% 87.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.36% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.73% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.64% 96.95%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 89.48% 90.24%
CHEMBL299 P17252 Protein kinase C alpha 89.09% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.52% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 86.61% 100.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 86.26% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 86.10% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.42% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.41% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.16% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.52% 98.75%
CHEMBL2996 Q05655 Protein kinase C delta 84.48% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.40% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.50% 89.34%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.31% 92.08%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.26% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.84% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 82.13% 93.18%
CHEMBL3776 Q14790 Caspase-8 81.80% 97.06%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.71% 96.90%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.53% 97.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 46186780
LOTUS LTS0029884
wikiData Q77490861