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Pitipeptolide F

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 54596816-7e01-4aab-962b-3d7c7e95bc70
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,13S,19S,22S)-6-benzyl-3-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9,19-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-35(27(5)6)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-2)40(53)48-23-18-21-30(48)37(50)45-34(26(3)4)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)/t28-,30-,31-,32-,34-,35-,36-/m0/s1
InChI Key MUYCJKBADGRSPP-NSYLWNNOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C43H63N5O9
Molecular Weight 794.00 g/mol
Exact Mass 793.46257860 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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DTXSID601046576
(3S,6S,9S,13S,19S,22S)-6-benzyl-9,19-diisopropyl-7,12,12-trimethyl-3-[(1S)-1-methylpropyl]-13-pent-4-ynyl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

2D Structure

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2D Structure of Pitipeptolide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4869 48.69%
Caco-2 - 0.8455 84.55%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.6132 61.32%
OATP2B1 inhibitior - 0.5697 56.97%
OATP1B1 inhibitior + 0.8100 81.00%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9452 94.52%
P-glycoprotein inhibitior + 0.7956 79.56%
P-glycoprotein substrate + 0.8496 84.96%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 0.6250 62.50%
CYP2D6 substrate - 0.8312 83.12%
CYP3A4 inhibition - 0.5916 59.16%
CYP2C9 inhibition - 0.7901 79.01%
CYP2C19 inhibition - 0.7553 75.53%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition - 0.8909 89.09%
CYP2C8 inhibition + 0.7178 71.78%
CYP inhibitory promiscuity - 0.9431 94.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5890 58.90%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7797 77.97%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3725 37.25%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.7142 71.42%
skin sensitisation - 0.8744 87.44%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6413 64.13%
Acute Oral Toxicity (c) III 0.6493 64.93%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.6707 67.07%
Thyroid receptor binding + 0.6054 60.54%
Glucocorticoid receptor binding + 0.7096 70.96%
Aromatase binding + 0.6252 62.52%
PPAR gamma + 0.7898 78.98%
Honey bee toxicity - 0.7307 73.07%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9034 90.34%

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 99.74% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 98.86% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.67% 82.38%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.48% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.66% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.96% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.92% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.11% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 92.04% 97.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.32% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 91.26% 92.97%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.77% 99.18%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.71% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.53% 95.89%
CHEMBL3837 P07711 Cathepsin L 89.52% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.45% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.13% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.32% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.81% 99.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.04% 92.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.30% 94.66%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.15% 91.76%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.92% 88.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.15% 98.33%
CHEMBL202 P00374 Dihydrofolate reductase 80.95% 89.92%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 80.71% 96.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.27% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.09% 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 54597439
LOTUS LTS0137633
wikiData Q77370995