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Isophakellistatin 3

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 455d1b7f-6329-4042-8260-f16adc12b1ef
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,7S,10S,19S,22S,25S,28S,36R)-10-benzyl-36-hydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octazahexacyclo[25.10.0.03,7.015,19.028,36.030,35]heptatriaconta-30,32,34-triene-2,8,11,14,20,23,26-heptone
SMILES (Canonical) CC(C)CC1C(=O)N2C(CC3(C2NC4=CC=CC=C43)O)C(=O)N5CCCC5C(=O)NC(C(=O)NCC(=O)N6CCCC6C(=O)NC(C(=O)N1)C(C)O)CC7=CC=CC=C7
SMILES (Isomeric) C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=CC=CC=C43)O)C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)NCC(=O)N6CCC[C@H]6C(=O)N1)CC7=CC=CC=C7)CC(C)C)O
InChI InChI=1S/C42H54N8O9/c1-23(2)19-29-39(57)50-32(21-42(59)26-13-7-8-14-27(26)46-41(42)50)40(58)49-18-10-16-31(49)36(54)44-28(20-25-11-5-4-6-12-25)35(53)43-22-33(52)48-17-9-15-30(48)37(55)47-34(24(3)51)38(56)45-29/h4-8,11-14,23-24,28-32,34,41,46,51,59H,9-10,15-22H2,1-3H3,(H,43,53)(H,44,54)(H,45,56)(H,47,55)/t24-,28+,29+,30+,31+,32+,34+,41+,42-/m1/s1
InChI Key KFCKDHAGPVEUCT-ZHDPLIACSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H54N8O9
Molecular Weight 814.90 g/mol
Exact Mass 814.40137533 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.54
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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(1S,7S,10S,19S,22S,25S,28S,36R)-10-benzyl-36-hydroxy-22-((1R)-1-hydroxyethyl)-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octazahexacyclo(25.10.0.03,7.015,19.028,36.030,35)heptatriaconta-30,32,34-triene-2,8,11,14,20,23,26-heptone
(1S,7S,10S,19S,22S,25S,28S,36R)-10-Benzyl-36-hydroxy-22-[(1R)-1-hydroxyethyl]-25-(2-methylpropyl)-3,9,12,15,21,24,27,29-octazahexacyclo[25.10.0.03,7.015,19.028,36.030,35]heptatriaconta-30,32,34-triene-2,8,11,14,20,23,26-heptone
RefChem:149731
SCHEMBL29779940

2D Structure

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2D Structure of Isophakellistatin 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9369 93.69%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6332 63.32%
OATP2B1 inhibitior + 0.5501 55.01%
OATP1B1 inhibitior + 0.8734 87.34%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9640 96.40%
P-glycoprotein inhibitior + 0.7590 75.90%
P-glycoprotein substrate + 0.8613 86.13%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8096 80.96%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.7381 73.81%
CYP2C19 inhibition - 0.6903 69.03%
CYP2D6 inhibition - 0.8736 87.36%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.5762 57.62%
CYP inhibitory promiscuity - 0.8271 82.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6201 62.01%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9200 92.00%
Skin irritation - 0.7880 78.80%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.7124 71.24%
Human Ether-a-go-go-Related Gene inhibition - 0.3708 37.08%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5566 55.66%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.4930 49.30%
Acute Oral Toxicity (c) III 0.6163 61.63%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.7468 74.68%
Thyroid receptor binding + 0.6035 60.35%
Glucocorticoid receptor binding + 0.6078 60.78%
Aromatase binding + 0.5979 59.79%
PPAR gamma + 0.7795 77.95%
Honey bee toxicity - 0.7879 78.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8354 83.54%

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 99.78% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.55% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 98.58% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.36% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.19% 96.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.99% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.48% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 94.07% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.24% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.94% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.78% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.22% 82.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.76% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.66% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.51% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.49% 90.17%
CHEMBL4208 P20618 Proteasome component C5 88.34% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.11% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 87.74% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.25% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.08% 90.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.85% 94.66%
CHEMBL4071 P08311 Cathepsin G 86.09% 94.64%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.96% 92.12%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.74% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.26% 88.56%
CHEMBL228 P31645 Serotonin transporter 85.04% 95.51%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.12% 99.18%
CHEMBL4447 Q9Y337 Kallikrein 5 82.24% 87.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.12% 97.25%

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 11765913
LOTUS LTS0020989
wikiData Q105140307