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Alphostatin

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 90aeef1e-78ad-47ab-ac4a-d4e28ca0385d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phosphonooxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H45N6O13P/c1-5-12(3)19(27)23(37)31-20(13(4)6-2)24(38)30-16(11-44-45(41,42)43)22(36)28-14(7-9-17(26)32)21(35)29-15(25(39)40)8-10-18(33)34/h12-16,19-20H,5-11,27H2,1-4H3,(H2,26,32)(H,28,36)(H,29,35)(H,30,38)(H,31,37)(H,33,34)(H,39,40)(H2,41,42,43)/t12-,13-,14-,15-,16-,19-,20-/m0/s1
InChI Key MUMGYSCBSNMHKQ-NKURYSMOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H45N6O13P
Molecular Weight 668.60 g/mol
Exact Mass 668.27822251 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP -5.20
Atomic LogP (AlogP) -2.33
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Alphostatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6176 61.76%
Caco-2 - 0.8758 87.58%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7027 70.27%
OATP2B1 inhibitior + 0.5671 56.71%
OATP1B1 inhibitior + 0.8903 89.03%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6782 67.82%
P-glycoprotein inhibitior + 0.6745 67.45%
P-glycoprotein substrate + 0.5529 55.29%
CYP3A4 substrate + 0.6113 61.13%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.8334 83.34%
CYP3A4 inhibition - 0.7464 74.64%
CYP2C9 inhibition - 0.8650 86.50%
CYP2C19 inhibition - 0.7470 74.70%
CYP2D6 inhibition - 0.8925 89.25%
CYP1A2 inhibition - 0.8048 80.48%
CYP2C8 inhibition - 0.7884 78.84%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9304 93.04%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7935 79.35%
Skin corrosion - 0.8920 89.20%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6605 66.05%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5138 51.38%
skin sensitisation - 0.8742 87.42%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5744 57.44%
Acute Oral Toxicity (c) III 0.5533 55.33%
Estrogen receptor binding + 0.7649 76.49%
Androgen receptor binding + 0.6312 63.12%
Thyroid receptor binding + 0.5520 55.20%
Glucocorticoid receptor binding + 0.6168 61.68%
Aromatase binding + 0.6927 69.27%
PPAR gamma + 0.6361 63.61%
Honey bee toxicity - 0.8183 81.83%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.4249 42.49%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.32% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 96.84% 94.01%
CHEMBL2581 P07339 Cathepsin D 96.44% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.98% 97.29%
CHEMBL4801 P29466 Caspase-1 94.54% 96.85%
CHEMBL3776 Q14790 Caspase-8 94.43% 97.06%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.22% 93.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.01% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.83% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.53% 95.17%
CHEMBL1255126 O15151 Protein Mdm4 92.77% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 91.33% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.83% 89.50%
CHEMBL221 P23219 Cyclooxygenase-1 89.15% 90.17%
CHEMBL236 P41143 Delta opioid receptor 88.03% 99.35%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.29% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.80% 97.23%
CHEMBL340 P08684 Cytochrome P450 3A4 86.71% 91.19%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.90% 97.43%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.60% 97.86%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.56% 98.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.55% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.40% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.14% 94.33%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 83.14% 93.85%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.00% 98.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.23% 92.86%
CHEMBL3837 P07711 Cathepsin L 81.73% 96.61%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.63% 95.00%
CHEMBL3308 P55212 Caspase-6 80.90% 97.56%
CHEMBL209 P07477 Trypsin I 80.85% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%

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 102274072
LOTUS LTS0249774
wikiData Q105172565