PlantaeDB Logo
Login Sign-up

Pholipeptin

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

Top
Internal ID 33b6bbf2-eba8-450f-8259-9586b4653796
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[[3-carboxy-2-[[(2R)-2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
SMILES (Canonical) CCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)CC(C)C)CO)CC(C)C)CO)CC(C)C)C(C)CC)C(=O)O)C)O
SMILES (Isomeric) CCCCCCCC(CC(=O)N[C@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)CC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CC(C)C)CC(C)C)CO)CC(C)C)CO)CC(C)C)[C@@H](C)CC)C(=O)O)C)O
InChI InChI=1S/C64H111N11O20/c1-15-17-18-19-20-21-39(78)27-49(79)65-40(22-32(3)4)54(83)69-45(28-50(80)81)59(88)75-53-38(14)95-51(82)29-46(64(93)94)71-62(91)52(37(13)16-2)74-58(87)44(26-36(11)12)68-61(90)48(31-77)73-57(86)42(24-34(7)8)67-60(89)47(30-76)72-56(85)41(23-33(5)6)66-55(84)43(25-35(9)10)70-63(53)92/h32-48,52-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,84)(H,67,89)(H,68,90)(H,69,83)(H,70,92)(H,71,91)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,80,81)(H,93,94)/t37-,38+,39?,40+,41+,42+,43+,44+,45?,46?,47+,48+,52-,53-/m0/s1
InChI Key FIDWFJZZQLPPLI-FRYCLEKBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C64H111N11O20
Molecular Weight 1354.60 g/mol
Exact Mass 1353.80068497 g/mol
Topological Polar Surface Area (TPSA) 482.00 Ų
XlogP 5.10
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 18
H-Bond Donor 16
Rotatable Bonds 30

Synonyms

Top
(7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-butan-2-yl]-28-[[3-carboxy-2-[[(2R)-2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
(7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-((2S)-butan-2-yl)-28-((3-carboxy-2-(((2R)-2-(3-hydroxydecanoylamino)-4-methylpentanoyl)amino)propanoyl)amino)-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2,6,9,12,15,18,21,24,27-nonaoxo-1-oxa-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxylic acid
RefChem:173212
169626-46-4
(7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-((2S)-Butan-2-yl)-28-((3-carboxy-2-(((2R)-2-((1,3-dihydroxydecylidene)amino)-1-hydroxy-4-methylpentylidene)amino)-1-hydroxypropylidene)amino)-6,9,12,15,18,21,24,27-octahydroxy-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2-oxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosa-5,8,11,14,17,20,23,26-octaene-4-carboxylate
(7S,10R,13R,16R,19R,22R,25R,28S,29R)-7-[(2S)-Butan-2-yl]-28-[(3-carboxy-2-{[(2R)-2-[(1,3-dihydroxydecylidene)amino]-1-hydroxy-4-methylpentylidene]amino}-1-hydroxypropylidene)amino]-6,9,12,15,18,21,24,27-octahydroxy-13,19-bis(hydroxymethyl)-29-methyl-10,16,22,25-tetrakis(2-methylpropyl)-2-oxo-1-oxa-5,8,11,14,17,20,23,26-octaazacyclononacosa-5,8,11,14,17,20,23,26-octaene-4-carboxylate
SCHEMBL29773731
CHEBI:204572

2D Structure

Top
2D Structure of Pholipeptin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5058 50.58%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5577 55.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8262 82.62%
OATP1B3 inhibitior + 0.8899 88.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9544 95.44%
P-glycoprotein inhibitior + 0.7411 74.11%
P-glycoprotein substrate + 0.8831 88.31%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 0.6062 60.62%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.6690 66.90%
CYP2C9 inhibition - 0.9408 94.08%
CYP2C19 inhibition - 0.9364 93.64%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9435 94.35%
CYP2C8 inhibition + 0.6112 61.12%
CYP inhibitory promiscuity - 0.9871 98.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6344 63.44%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6928 69.28%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5273 52.73%
skin sensitisation - 0.8786 87.86%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7203 72.03%
Acute Oral Toxicity (c) III 0.6979 69.79%
Estrogen receptor binding + 0.6976 69.76%
Androgen receptor binding + 0.6887 68.87%
Thyroid receptor binding + 0.5396 53.96%
Glucocorticoid receptor binding + 0.6731 67.31%
Aromatase binding + 0.7007 70.07%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.7571 75.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5524 55.24%
Fish aquatic toxicity - 0.4210 42.10%

Targets

Top

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 99.90% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.71% 96.61%
CHEMBL4801 P29466 Caspase-1 99.35% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.12% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.04% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 97.34% 90.24%
CHEMBL3776 Q14790 Caspase-8 96.10% 97.06%
CHEMBL236 P41143 Delta opioid receptor 96.01% 99.35%
CHEMBL3468 P55210 Caspase-7 95.99% 95.68%
CHEMBL221 P23219 Cyclooxygenase-1 95.83% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.57% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.54% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 94.45% 98.10%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.44% 92.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.21% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.69% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.57% 92.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.57% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.36% 90.93%
CHEMBL299 P17252 Protein kinase C alpha 91.09% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.89% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.69% 89.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.24% 91.81%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.97% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.93% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.72% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.62% 94.66%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.56% 97.29%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.08% 97.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.04% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 88.91% 96.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 88.85% 96.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.75% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.64% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 85.34% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.31% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.26% 95.00%
CHEMBL2996 Q05655 Protein kinase C delta 85.15% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 84.70% 89.63%
CHEMBL2334 P42574 Caspase-3 84.36% 98.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.62% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.35% 91.19%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 83.33% 97.50%
CHEMBL1255126 O15151 Protein Mdm4 83.09% 90.20%
CHEMBL1801 P00747 Plasminogen 82.79% 92.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.25% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.78% 94.80%
CHEMBL5255 O00206 Toll-like receptor 4 81.48% 92.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.80% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.35% 92.32%

Plants that contains it

Top
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

Top
PubChem 10725143
LOTUS LTS0185853
wikiData Q77386710