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Streptocidin G

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 db9fd2ea-a408-422b-908a-4ad73932316e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[21-(2-amino-2-oxoethyl)-9-(3-aminopropyl)-3,15,24-tribenzyl-6,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-18-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C63H89N13O12/c1-36(2)30-44-57(82)74-49(34-41-22-14-9-15-23-41)63(88)76-29-17-25-50(76)61(86)73-45(31-37(3)4)56(81)71-46(32-39-18-10-7-11-19-39)58(83)72-48(35-52(66)78)59(84)67-43(26-27-51(65)77)55(80)70-47(33-40-20-12-8-13-21-40)60(85)75-53(38(5)6)62(87)68-42(24-16-28-64)54(79)69-44/h7-15,18-23,36-38,42-50,53H,16-17,24-35,64H2,1-6H3,(H2,65,77)(H2,66,78)(H,67,84)(H,68,87)(H,69,79)(H,70,80)(H,71,81)(H,72,83)(H,73,86)(H,74,82)(H,75,85)
InChI Key SMUKADKJDIHJBL-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C63H89N13O12
Molecular Weight 1220.50 g/mol
Exact Mass 1219.67536533 g/mol
Topological Polar Surface Area (TPSA) 394.00 Ų
XlogP 2.90
Atomic LogP (AlogP) -0.29
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Streptocidin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8281 82.81%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4774 47.74%
OATP2B1 inhibitior - 0.7138 71.38%
OATP1B1 inhibitior + 0.9186 91.86%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9516 95.16%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.8634 86.34%
CYP3A4 substrate + 0.6577 65.77%
CYP2C9 substrate - 0.8006 80.06%
CYP2D6 substrate - 0.7283 72.83%
CYP3A4 inhibition - 0.9171 91.71%
CYP2C9 inhibition - 0.7713 77.13%
CYP2C19 inhibition - 0.7900 79.00%
CYP2D6 inhibition - 0.9072 90.72%
CYP1A2 inhibition - 0.9396 93.96%
CYP2C8 inhibition + 0.5115 51.15%
CYP inhibitory promiscuity - 0.9313 93.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7927 79.27%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7004 70.04%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8963 89.63%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7416 74.16%
Acute Oral Toxicity (c) III 0.6287 62.87%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.6468 64.68%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.6787 67.87%
Aromatase binding + 0.6585 65.85%
PPAR gamma + 0.8208 82.08%
Honey bee toxicity - 0.8625 86.25%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8177 81.77%

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 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.01% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.86% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.16% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.66% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.18% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 92.88% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.75% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.90% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.78% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.62% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 91.53% 83.82%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.45% 82.69%
CHEMBL5805 Q9NR97 Toll-like receptor 8 88.39% 96.25%
CHEMBL3524 P56524 Histone deacetylase 4 88.16% 92.97%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.09% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.50% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.54% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.34% 93.03%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.33% 96.11%
CHEMBL4071 P08311 Cathepsin G 82.82% 94.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.72% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.02% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.53% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 80.84% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.57% 90.08%

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 86086208
LOTUS LTS0056380
wikiData Q105256168