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Puwainaphycin 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 695c9e64-75ab-4143-b88b-6250015edd54
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[(3S,6R,9S,12S,15E,18S,21E,24S,31S)-3,18-bis(2-amino-2-oxoethyl)-28-dodecan-2-yl-15,21-di(ethylidene)-27-hydroxy-6-[(1S)-1-hydroxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide
SMILES (Canonical) CCCCCCCCCCC(C)C1C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC(=O)N)C)C(C)O)C)CC(=O)N)CC(=O)N)C(C)C)O
SMILES (Isomeric) CCCCCCCCCCC(C)C1C(C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)O)C)CC(=O)N)CC(=O)N)C(C)C)O
InChI InChI=1S/C53H87N13O15/c1-10-13-14-15-16-17-18-19-21-28(6)41-43(71)51(79)62-40(27(4)5)50(78)59-32(12-3)46(74)61-34(25-38(55)69)48(76)58-31(11-2)45(73)60-33(24-37(54)68)47(75)57-29(7)44(72)64-42(30(8)67)53(81)65(9)36(26-39(56)70)52(80)66-23-20-22-35(66)49(77)63-41/h11-12,27-30,33-36,40-43,67,71H,10,13-26H2,1-9H3,(H2,54,68)(H2,55,69)(H2,56,70)(H,57,75)(H,58,76)(H,59,78)(H,60,73)(H,61,74)(H,62,79)(H,63,77)(H,64,72)/b31-11+,32-12+/t28?,29-,30-,33-,34-,35-,36-,40-,41?,42+,43?/m0/s1
InChI Key OGEPEQGQPSWALS-BMIHFYDPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H87N13O15
Molecular Weight 1146.30 g/mol
Exact Mass 1145.64445912 g/mol
Topological Polar Surface Area (TPSA) 443.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -3.02
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 18

Synonyms

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DTXSID301047294

2D Structure

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2D Structure of Puwainaphycin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6729 67.29%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.5864 58.64%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior + 0.8828 88.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8817 88.17%
BSEP inhibitior + 0.9000 90.00%
P-glycoprotein inhibitior + 0.7427 74.27%
P-glycoprotein substrate + 0.8808 88.08%
CYP3A4 substrate + 0.7190 71.90%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.9007 90.07%
CYP2C9 inhibition - 0.8760 87.60%
CYP2C19 inhibition - 0.8830 88.30%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8718 87.18%
CYP2C8 inhibition + 0.6457 64.57%
CYP inhibitory promiscuity - 0.9912 99.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5515 55.15%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.8998 89.98%
Ames mutagenesis - 0.7074 70.74%
Human Ether-a-go-go-Related Gene inhibition + 0.6499 64.99%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6480 64.80%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.7513 75.13%
Androgen receptor binding + 0.7236 72.36%
Thyroid receptor binding + 0.5327 53.27%
Glucocorticoid receptor binding + 0.5983 59.83%
Aromatase binding + 0.7239 72.39%
PPAR gamma + 0.7764 77.64%
Honey bee toxicity - 0.7939 79.39%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5815 58.15%
Fish aquatic toxicity + 0.7030 70.30%

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 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.48% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.43% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.73% 92.86%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.21% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.13% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.99% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.57% 82.38%
CHEMBL325 Q13547 Histone deacetylase 1 94.49% 95.92%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.80% 96.31%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.44% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.30% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 93.21% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.10% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.00% 94.66%
CHEMBL1902 P62942 FK506-binding protein 1A 92.89% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.63% 94.45%
CHEMBL2443 P49862 Kallikrein 7 92.36% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.00% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.82% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.32% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.25% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.18% 91.81%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.61% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 90.57% 83.82%
CHEMBL299 P17252 Protein kinase C alpha 90.43% 98.03%
CHEMBL3837 P07711 Cathepsin L 89.76% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.60% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.20% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.20% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.86% 91.11%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.60% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.53% 95.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.69% 97.47%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 87.39% 95.27%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.64% 92.12%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.29% 95.56%
CHEMBL1949 P62937 Cyclophilin A 86.13% 98.57%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.59% 90.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.58% 98.75%
CHEMBL3012 Q13946 Phosphodiesterase 7A 84.55% 99.29%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.46% 85.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.14% 98.33%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.04% 94.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.94% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.81% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.99% 91.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.18% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.04% 99.17%
CHEMBL4071 P08311 Cathepsin G 81.21% 94.64%
CHEMBL2514 O95665 Neurotensin receptor 2 81.12% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.07% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.00% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.57% 96.90%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.17% 99.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146683704
LOTUS LTS0100135
wikiData Q104203068