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Schizotrin A

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 1b6662eb-54ef-4d28-aae9-ca401ac55c88
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name [1-[(6S,13S,22S,25E,28S,31S,34S,37S)-6-(3-amino-3-oxopropyl)-34-benzyl-25-ethylidene-9-hydroxy-22,28-bis(hydroxymethyl)-19-[2-(4-methoxyphenyl)ethyl]-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[butanoyl(methyl)amino]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C72H107N13O21/c1-10-17-58(91)83(8)41(7)72(104)106-45(35-56(89)55(88)32-39(3)4)34-49-61(93)70(102)76-47(28-29-57(73)90)62(94)74-36-59(92)84-30-15-20-53(84)67(99)79-50(33-43-18-13-12-14-19-43)64(96)82-60(40(5)6)69(101)81-52(38-87)65(97)75-46(11-2)63(95)80-51(37-86)66(98)77-48(27-24-42-22-25-44(105-9)26-23-42)71(103)85-31-16-21-54(85)68(100)78-49/h11-14,18-19,22-23,25-26,39-41,45,47-56,60-61,86-89,93H,10,15-17,20-21,24,27-38H2,1-9H3,(H2,73,90)(H,74,94)(H,75,97)(H,76,102)(H,77,98)(H,78,100)(H,79,99)(H,80,95)(H,81,101)(H,82,96)/b46-11+/t41-,45?,47-,48?,49?,50-,51-,52-,53-,54-,55?,56?,60-,61?/m0/s1
InChI Key WQUIFMUZEMMABK-PLYNYAALSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C72H107N13O21
Molecular Weight 1490.70 g/mol
Exact Mass 1489.77044747 g/mol
Topological Polar Surface Area (TPSA) 503.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -3.23
H-Bond Acceptor 21
H-Bond Donor 15
Rotatable Bonds 24

Synonyms

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DTXSID901236346

2D Structure

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2D Structure of Schizotrin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8062 80.62%
Caco-2 - 0.8631 86.31%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5791 57.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8049 80.49%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9676 96.76%
P-glycoprotein inhibitior + 0.7421 74.21%
P-glycoprotein substrate + 0.8770 87.70%
CYP3A4 substrate + 0.7608 76.08%
CYP2C9 substrate - 0.5968 59.68%
CYP2D6 substrate - 0.8525 85.25%
CYP3A4 inhibition - 0.6691 66.91%
CYP2C9 inhibition - 0.8373 83.73%
CYP2C19 inhibition - 0.8728 87.28%
CYP2D6 inhibition - 0.8775 87.75%
CYP1A2 inhibition - 0.8973 89.73%
CYP2C8 inhibition + 0.8365 83.65%
CYP inhibitory promiscuity - 0.9182 91.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5411 54.11%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7622 76.22%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7363 73.63%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8707 87.07%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8696 86.96%
Acute Oral Toxicity (c) III 0.6230 62.30%
Estrogen receptor binding + 0.5691 56.91%
Androgen receptor binding + 0.7648 76.48%
Thyroid receptor binding + 0.7113 71.13%
Glucocorticoid receptor binding + 0.8206 82.06%
Aromatase binding + 0.7598 75.98%
PPAR gamma + 0.7855 78.55%
Honey bee toxicity - 0.6222 62.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9582 95.82%

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
CHEMBL2581 P07339 Cathepsin D 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.86% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 99.37% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.44% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 97.88% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.63% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.35% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.28% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.73% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.60% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 94.00% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.35% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.73% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.72% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.71% 95.50%
CHEMBL3837 P07711 Cathepsin L 91.15% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.35% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.24% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.96% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.25% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.59% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.23% 96.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.75% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 87.65% 93.31%
CHEMBL226 P30542 Adenosine A1 receptor 87.39% 95.93%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.38% 92.12%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.47% 99.18%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.91% 82.38%
CHEMBL2535 P11166 Glucose transporter 84.79% 98.75%
CHEMBL2443 P49862 Kallikrein 7 84.44% 94.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.26% 90.95%
CHEMBL1801 P00747 Plasminogen 82.88% 92.44%
CHEMBL340 P08684 Cytochrome P450 3A4 82.60% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.45% 93.03%
CHEMBL4071 P08311 Cathepsin G 82.09% 94.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.52% 89.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.29% 95.83%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.27% 95.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.96% 92.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.24% 97.50%

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 139585869
LOTUS LTS0180513
wikiData Q77493662