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Grassystatin B

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 ba53495f-20e0-4d6d-8f27-fb03fb83b18e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C59H97N9O16/c1-17-38(55(77)67(15)43(28-37-22-19-18-20-23-37)56(78)68-25-21-24-42(68)57(79)82-16)61-53(75)47(36(12)69)65-46(72)30-44(70)39(26-31(2)3)62-52(74)41(29-45(60)71)63-51(73)40(27-32(4)5)64-54(76)49(34(8)9)83-59(81)50(35(10)11)84-58(80)48(33(6)7)66(13)14/h18-20,22-23,31-36,38-44,47-50,69-70H,17,21,24-30H2,1-16H3,(H2,60,71)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,65,72)/t36-,38+,39+,40+,41+,42+,43-,44+,47+,48+,49-,50+/m1/s1
InChI Key ICOVQVRWYNMTQP-UXVOKYIZSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C59H97N9O16
Molecular Weight 1188.50 g/mol
Exact Mass 1187.70532804 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 17
H-Bond Donor 8
Rotatable Bonds 34

Synonyms

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CHEMBL568553
DTXSID301335368
BDBM50302109

2D Structure

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2D Structure of Grassystatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7277 72.77%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5360 53.60%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9112 91.12%
MATE1 inhibitior - 0.8817 88.17%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9808 98.08%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.8683 86.83%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.7027 70.27%
CYP3A4 inhibition - 0.7772 77.72%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8369 83.69%
CYP2D6 inhibition - 0.9040 90.40%
CYP1A2 inhibition - 0.8692 86.92%
CYP2C8 inhibition + 0.7140 71.40%
CYP inhibitory promiscuity - 0.9730 97.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6651 66.51%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8975 89.75%
Skin irritation - 0.7964 79.64%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6715 67.15%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8807 88.07%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5143 51.43%
Acute Oral Toxicity (c) III 0.6531 65.31%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.7334 73.34%
Thyroid receptor binding + 0.6558 65.58%
Glucocorticoid receptor binding + 0.7388 73.88%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.8205 82.05%
Honey bee toxicity - 0.6963 69.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8046 80.46%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2581 P07339 Cathepsin D 7.3 nM
 IC50
 via Super-PRED
CHEMBL3092 P14091 Cathepsin E 0.4 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3837 P07711 Cathepsin L 99.92% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 99.81% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.26% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.94% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 94.87% 90.20%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.75% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.57% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.73% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 93.65% 98.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.47% 93.00%
CHEMBL2514 O95665 Neurotensin receptor 2 92.33% 100.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 91.35% 98.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.24% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.20% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.85% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.67% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.01% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.56% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.52% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.74% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.14% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.71% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.00% 94.66%
CHEMBL5028 O14672 ADAM10 85.30% 97.50%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 83.90% 92.17%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 82.38% 92.80%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.55% 95.83%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.07% 95.00%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 80.84% 95.52%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 44253976
LOTUS LTS0274908
wikiData Q75059147