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Scytalidamide 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 526a2d90-0c58-476f-9dbc-7d28e9790ced
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S,18S,21S)-6,9,12-tribenzyl-10,15,15,19-tetramethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H67N7O7/c1-32(2)27-38-47(62)57-26-18-25-40(57)48(63)56(8)41(28-33(3)4)45(60)54-50(5,6)49(64)53-39(30-35-21-14-10-15-22-35)46(61)55(7)42(31-36-23-16-11-17-24-36)44(59)51-37(43(58)52-38)29-34-19-12-9-13-20-34/h9-17,19-24,32-33,37-42H,18,25-31H2,1-8H3,(H,51,59)(H,52,58)(H,53,64)(H,54,60)/t37-,38-,39-,40-,41-,42-/m0/s1
InChI Key SQMTYAXLBXITMO-UJKKYYSESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C50H67N7O7
Molecular Weight 878.10 g/mol
Exact Mass 877.51019750 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 6.50
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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(3S,9S,12S,15S,18S,23aS)-9,12,15-tribenzyl-2,6,6,11-tetramethyl-3,18-bis(2-methylpropyl)hexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19-heptone
cyclo(2-methyl-D-alanyl-L-phenylalanyl-N-methyl-L-phenylalanyl-L-phenylalanyl-L-leucyl-L-prolyl-N-methyl-L-leucyl)
CHEBI:66456
Q27135017

2D Structure

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2D Structure of Scytalidamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8008 80.08%
Caco-2 - 0.8489 84.89%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4797 47.97%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8761 87.61%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8564 85.64%
BSEP inhibitior + 0.9607 96.07%
P-glycoprotein inhibitior + 0.7924 79.24%
P-glycoprotein substrate + 0.8165 81.65%
CYP3A4 substrate + 0.6817 68.17%
CYP2C9 substrate - 0.6180 61.80%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.6559 65.59%
CYP2C9 inhibition - 0.6161 61.61%
CYP2C19 inhibition - 0.7169 71.69%
CYP2D6 inhibition - 0.8912 89.12%
CYP1A2 inhibition - 0.9435 94.35%
CYP2C8 inhibition + 0.4789 47.89%
CYP inhibitory promiscuity - 0.9582 95.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6860 68.60%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9150 91.50%
Skin irritation - 0.7873 78.73%
Skin corrosion - 0.9075 90.75%
Ames mutagenesis - 0.6481 64.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7750 77.50%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.6116 61.16%
skin sensitisation - 0.8957 89.57%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7203 72.03%
Acute Oral Toxicity (c) III 0.6936 69.36%
Estrogen receptor binding + 0.8053 80.53%
Androgen receptor binding + 0.7093 70.93%
Thyroid receptor binding + 0.6407 64.07%
Glucocorticoid receptor binding + 0.7199 71.99%
Aromatase binding + 0.5794 57.94%
PPAR gamma + 0.7931 79.31%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9809 98.09%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.91% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.91% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 97.27% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.58% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.10% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.91% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 93.54% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.32% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 92.20% 83.82%
CHEMBL1902 P62942 FK506-binding protein 1A 91.51% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.96% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.43% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.48% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.31% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 88.84% 94.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.38% 82.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.84% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.82% 88.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.60% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.92% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.47% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.97% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.45% 97.14%
CHEMBL238 Q01959 Dopamine transporter 82.26% 95.88%
CHEMBL3202 P48147 Prolyl endopeptidase 81.93% 90.65%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.30% 90.93%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.12% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.99% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.98% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.03% 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 11480010
LOTUS LTS0023501
wikiData Q27135017