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Scytonemin 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 8b2dfb3b-c1ab-4744-9f62-6bf37bdef9ee
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name [(2S)-1-[(3S,4R,5R,12R,15S,16R,19S,20S,25R,31R,34S,37R,40S,41R,42R)-31-benzyl-5,15,42-trihydroxy-34-(2-hydroxyethyl)-12-(hydroxymethyl)-25-[(1S)-1-hydroxy-2-methylpropyl]-4,20,41-trimethyl-37-(2-methylpropyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-6-hydroxy-7-phenylheptan-2-yl] (2S)-2-acetamidopropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C71H106N12O21/c1-36(2)27-49-65(97)75-47(24-26-84)64(96)77-50(29-44-19-14-11-15-20-44)62(94)72-31-54(90)80-56(60(92)37(3)4)69(101)81-25-23-38(5)57(81)66(98)76-48(30-46(104-71(103)41(8)74-42(9)86)22-16-21-45(87)28-43-17-12-10-13-18-43)61(93)68(100)79-51(35-85)63(95)73-32-55(91)82-33-52(88)40(7)59(82)70(102)83-34-53(89)39(6)58(83)67(99)78-49/h10-15,17-20,36-41,45-53,56-61,84-85,87-89,92-93H,16,21-35H2,1-9H3,(H,72,94)(H,73,95)(H,74,86)(H,75,97)(H,76,98)(H,77,96)(H,78,99)(H,79,100)(H,80,90)/t38-,39-,40-,41-,45?,46-,47-,48+,49+,50+,51+,52-,53-,56+,57-,58-,59-,60-,61-/m0/s1
InChI Key BQKZAAFVKZMCPR-XLXWSZPNSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C71H106N12O21
Molecular Weight 1463.70 g/mol
Exact Mass 1462.75954844 g/mol
Topological Polar Surface Area (TPSA) 491.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -4.56
H-Bond Acceptor 21
H-Bond Donor 16
Rotatable Bonds 20

Synonyms

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MLS005974899
SMR004647644

2D Structure

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2D Structure of Scytonemin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5797 57.97%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5475 54.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8141 81.41%
OATP1B3 inhibitior + 0.9181 91.81%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9607 96.07%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8842 88.42%
CYP3A4 substrate + 0.7588 75.88%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8115 81.15%
CYP3A4 inhibition - 0.7650 76.50%
CYP2C9 inhibition - 0.8656 86.56%
CYP2C19 inhibition - 0.8815 88.15%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.9589 95.89%
CYP2C8 inhibition + 0.7962 79.62%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6338 63.38%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7812 78.12%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7272 72.72%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.9031 90.31%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6912 69.12%
Acute Oral Toxicity (c) III 0.6347 63.47%
Estrogen receptor binding + 0.6276 62.76%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.6982 69.82%
Glucocorticoid receptor binding + 0.7978 79.78%
Aromatase binding + 0.7255 72.55%
PPAR gamma + 0.8015 80.15%
Honey bee toxicity - 0.6465 64.65%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9213 92.13%

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.06% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.92% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.15% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.08% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.04% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.64% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 92.20% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.51% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.47% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.16% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.26% 96.90%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.76% 95.83%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.56% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.09% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.24% 98.33%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.98% 92.12%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.57% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.60% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.87% 93.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 84.22% 96.03%
CHEMBL340 P08684 Cytochrome P450 3A4 83.87% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.72% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.10% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.81% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.82% 92.88%

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 78325125
LOTUS LTS0268513
wikiData Q77569964