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Phakellistatin 15

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 09fd2f43-9962-41a1-8aaf-e8944eb881e4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,12S,15S,18S,24S,27S,30S)-24-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-27-(1H-indol-3-ylmethyl)-3,15-bis(2-methylpropyl)-1,4,10,13,16,22,25,28-octazatetracyclo[28.3.0.06,10.018,22]tritriacontane-2,5,11,14,17,23,26,29-octone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H71N9O9/c1-8-28(6)39-47(65)56-20-12-17-37(56)44(62)50-33(22-26(2)3)41(59)54-40(29(7)58)48(66)57-21-13-18-38(57)45(63)52-35(23-27(4)5)46(64)55-19-11-16-36(55)43(61)51-34(42(60)53-39)24-30-25-49-32-15-10-9-14-31(30)32/h9-10,14-15,25-29,33-40,49,58H,8,11-13,16-24H2,1-7H3,(H,50,62)(H,51,61)(H,52,63)(H,53,60)(H,54,59)/t28-,29+,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChI Key WOEWBNNGDMOZJK-YMMDSMMCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H71N9O9
Molecular Weight 918.10 g/mol
Exact Mass 917.53747488 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 1.64
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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CHEMBL1099230

2D Structure

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2D Structure of Phakellistatin 15

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9175 91.75%
Caco-2 - 0.8679 86.79%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7229 72.29%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.8806 88.06%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8868 88.68%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9207 92.07%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate + 0.7955 79.55%
CYP3A4 substrate + 0.6769 67.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7769 77.69%
CYP3A4 inhibition - 0.7136 71.36%
CYP2C9 inhibition - 0.8761 87.61%
CYP2C19 inhibition - 0.8560 85.60%
CYP2D6 inhibition - 0.8833 88.33%
CYP1A2 inhibition - 0.8898 88.98%
CYP2C8 inhibition - 0.6258 62.58%
CYP inhibitory promiscuity - 0.8795 87.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6359 63.59%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.7942 79.42%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4022 40.22%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5307 53.07%
skin sensitisation - 0.9081 90.81%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4768 47.68%
Acute Oral Toxicity (c) III 0.6293 62.93%
Estrogen receptor binding + 0.8250 82.50%
Androgen receptor binding + 0.6346 63.46%
Thyroid receptor binding + 0.5894 58.94%
Glucocorticoid receptor binding + 0.5795 57.95%
Aromatase binding + 0.6066 60.66%
PPAR gamma + 0.7849 78.49%
Honey bee toxicity - 0.8307 83.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8811 88.11%

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%
CHEMBL333 P08253 Matrix metalloproteinase-2 98.67% 96.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.92% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.30% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 95.79% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.14% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.12% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.90% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.51% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 92.75% 92.97%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.38% 92.12%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.83% 97.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.83% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.74% 89.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.63% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.28% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.63% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.14% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.88% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.76% 82.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.65% 92.62%
CHEMBL228 P31645 Serotonin transporter 87.11% 95.51%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.20% 93.99%
CHEMBL5203 P33316 dUTP pyrophosphatase 86.10% 99.18%
CHEMBL1902 P62942 FK506-binding protein 1A 86.02% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.03% 99.23%
CHEMBL2443 P49862 Kallikrein 7 83.14% 94.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.47% 98.33%
CHEMBL3837 P07711 Cathepsin L 81.09% 96.61%

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 46209786
LOTUS LTS0229043
wikiData Q105309464