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Plantazolicin

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 e9aba9eb-dbcb-48ad-b233-edfaba9e1de2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name (2S)-2-[[2-[2-[2-[2-[2-[(1S,2S)-1-[[(2S,3S)-2-[[2-[2-[2-[2-[2-[4-(diaminomethylideneamino)-1-(dimethylamino)butyl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-3-methylpentanoyl]amino]-2-methylbutyl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-1,3-oxazol-4-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H69N17O13S2/c1-11-28(3)43(74-51(83)46-31(6)93-59(77-46)47-32(7)91-56(78-47)41-27-95-61(73-41)48-33(8)92-57(79-48)40-26-94-60(72-40)42(80(9)10)19-16-20-66-63(64)65)49(81)75-44(29(4)12-2)58-71-38(24-89-58)54-69-36(22-87-54)52-68-37(23-86-52)53-70-39(25-88-53)55-76-45(30(5)90-55)50(82)67-35(62(84)85)21-34-17-14-13-15-18-34/h13-15,17-18,22-30,35,42-45H,11-12,16,19-21H2,1-10H3,(H,67,82)(H,74,83)(H,75,81)(H,84,85)(H4,64,65,66)/t28-,29-,30?,35-,42?,43-,44-,45?/m0/s1
InChI Key SKALCVOFYPVXLA-DUJKJIRYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H69N17O13S2
Molecular Weight 1336.50 g/mol
Exact Mass 1335.47021767 g/mol
Topological Polar Surface Area (TPSA) 478.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 9.16
H-Bond Acceptor 26
H-Bond Donor 6
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Plantazolicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6697 66.97%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4489 44.89%
OATP2B1 inhibitior - 0.8591 85.91%
OATP1B1 inhibitior + 0.8050 80.50%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9692 96.92%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8408 84.08%
CYP3A4 substrate + 0.7455 74.55%
CYP2C9 substrate + 0.6039 60.39%
CYP2D6 substrate - 0.8184 81.84%
CYP3A4 inhibition - 0.7254 72.54%
CYP2C9 inhibition - 0.7163 71.63%
CYP2C19 inhibition - 0.6322 63.22%
CYP2D6 inhibition - 0.8778 87.78%
CYP1A2 inhibition - 0.7100 71.00%
CYP2C8 inhibition + 0.8187 81.87%
CYP inhibitory promiscuity - 0.9419 94.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6186 61.86%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.8962 89.62%
Skin irritation - 0.7662 76.62%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7008 70.08%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6277 62.77%
skin sensitisation - 0.8296 82.96%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9186 91.86%
Acute Oral Toxicity (c) III 0.6061 60.61%
Estrogen receptor binding + 0.5565 55.65%
Androgen receptor binding + 0.7742 77.42%
Thyroid receptor binding + 0.7454 74.54%
Glucocorticoid receptor binding + 0.8087 80.87%
Aromatase binding + 0.7609 76.09%
PPAR gamma + 0.7887 78.87%
Honey bee toxicity - 0.6622 66.22%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9124 91.24%

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
CHEMBL3359 P21462 Formyl peptide receptor 1 98.63% 93.56%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 98.26% 87.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.95% 99.17%
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.60% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.91% 98.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.47% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 92.33% 90.20%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.29% 93.00%
CHEMBL221 P23219 Cyclooxygenase-1 92.16% 90.17%
CHEMBL2514 O95665 Neurotensin receptor 2 91.83% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.59% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.17% 99.23%
CHEMBL3891 P07384 Calpain 1 91.06% 93.04%
CHEMBL4072 P07858 Cathepsin B 90.17% 93.67%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.61% 93.65%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.94% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.89% 100.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.77% 81.11%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.29% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.97% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 86.91% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.74% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.67% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.15% 96.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.59% 88.42%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.06% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.66% 97.64%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.65% 91.81%
CHEMBL5028 O14672 ADAM10 83.62% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 83.57% 95.00%
CHEMBL251 P29274 Adenosine A2a receptor 83.15% 94.40%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.93% 95.58%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.70% 95.39%
CHEMBL3837 P07711 Cathepsin L 80.63% 96.61%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.55% 100.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.49% 95.48%

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 101802948
LOTUS LTS0150644
wikiData Q15425263