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Puwainaphycin 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 d39ee7ea-f8d1-4464-8d7a-569a94983364
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,6R,9S,12S,15E,18S,21E,24S,31S)-3,12-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-18-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H89N13O15/c1-10-13-14-15-16-17-18-19-21-29(6)42-44(72)52(80)63-41(28(4)5)51(79)60-33(12-3)46(74)61-34(23-24-38(55)69)48(76)59-32(11-2)47(75)62-35(26-39(56)70)49(77)58-30(7)45(73)65-43(31(8)68)54(82)66(9)37(27-40(57)71)53(81)67-25-20-22-36(67)50(78)64-42/h11-12,28-31,34-37,41-44,68,72H,10,13-27H2,1-9H3,(H2,55,69)(H2,56,70)(H2,57,71)(H,58,77)(H,59,76)(H,60,79)(H,61,74)(H,62,75)(H,63,80)(H,64,78)(H,65,73)/b32-11+,33-12+/t29?,30-,31-,34-,35-,36-,37-,41-,42?,43+,44?/m0/s1
InChI Key AHLZFNFPKBUJRB-BJLHTMEBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C54H89N13O15
Molecular Weight 1160.40 g/mol
Exact Mass 1159.66010918 g/mol
Topological Polar Surface Area (TPSA) 443.00 Ų
XlogP 0.60
Atomic LogP (AlogP) -2.63
H-Bond Acceptor 15
H-Bond Donor 13
Rotatable Bonds 19

Synonyms

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DTXSID401046370

2D Structure

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2D Structure of Puwainaphycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6729 67.29%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5864 58.64%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.8828 88.28%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8817 88.17%
BSEP inhibitior + 0.9208 92.08%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.8775 87.75%
CYP3A4 substrate + 0.7272 72.72%
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 + 0.6965 69.65%
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 - 0.8972 89.72%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.8998 89.98%
Ames mutagenesis - 0.6874 68.74%
Human Ether-a-go-go-Related Gene inhibition - 0.3599 35.99%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7010 70.10%
Acute Oral Toxicity (c) III 0.6591 65.91%
Estrogen receptor binding + 0.7447 74.47%
Androgen receptor binding + 0.7248 72.48%
Thyroid receptor binding + 0.5360 53.60%
Glucocorticoid receptor binding + 0.6237 62.37%
Aromatase binding + 0.7275 72.75%
PPAR gamma + 0.7866 78.66%
Honey bee toxicity - 0.7603 76.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5678 56.78%
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 99.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.89% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.21% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.50% 82.38%
CHEMBL325 Q13547 Histone deacetylase 1 96.34% 95.92%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.19% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 95.52% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 95.39% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.84% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.55% 95.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.45% 92.86%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.18% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.77% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 92.96% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 92.83% 95.50%
CHEMBL2443 P49862 Kallikrein 7 92.64% 94.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.52% 94.66%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.51% 96.31%
CHEMBL1902 P62942 FK506-binding protein 1A 92.44% 97.05%
CHEMBL299 P17252 Protein kinase C alpha 92.22% 98.03%
CHEMBL3837 P07711 Cathepsin L 91.53% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.47% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.25% 91.81%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.25% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.11% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.78% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.43% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.34% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.72% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.60% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.29% 97.64%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.27% 98.75%
CHEMBL4040 P28482 MAP kinase ERK2 89.20% 83.82%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.90% 97.47%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 87.21% 95.27%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.14% 94.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.81% 92.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.69% 99.17%
CHEMBL1949 P62937 Cyclophilin A 86.46% 98.57%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.04% 98.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.36% 91.03%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.28% 92.32%
CHEMBL3045 P05771 Protein kinase C beta 84.99% 97.63%
CHEMBL4071 P08311 Cathepsin G 84.90% 94.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.43% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.67% 99.23%
CHEMBL228 P31645 Serotonin transporter 83.60% 95.51%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.55% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.52% 96.90%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.34% 96.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.18% 90.24%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.95% 99.29%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.92% 90.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.57% 97.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 81.52% 92.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.46% 82.69%
CHEMBL2514 O95665 Neurotensin receptor 2 81.01% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.80% 99.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.35% 92.88%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.18% 92.08%

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 146683705
LOTUS LTS0028784
wikiData Q104203069