PlantaeDB Logo
Login Sign-up

Portoamide D

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 4357b0b0-949a-4ca8-ae7e-4b0d185bed3d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,12R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36?,38+,39+,40?,41-,42-,43-,44-,45?,46?,49+,50-,51?/m0/s1
InChI Key OCPKVHKLLYWOOG-FIAGRJNLSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C61H94N12O18
Molecular Weight 1283.50 g/mol
Exact Mass 1282.68090420 g/mol
Topological Polar Surface Area (TPSA) 458.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -4.39
H-Bond Acceptor 18
H-Bond Donor 15
Rotatable Bonds 17

Synonyms

Top
3-[(3S,12R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
3-((3S,12R,19S,25R,28S,31E,34S,37R,40S)-37-((2S)-butan-2-yl)-31-ethylidene-15-hydroxy-28-((1R)-1-hydroxyethyl)-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo(38.3.0.03,7.019,23)tritetracontan-12-yl)propanamide
RefChem:175322
3-((3S,12R,19S,25R,28S,31E,34S,37R,40S)-37-((2S)-Butan-2-yl)-31-ethylidene-11,14,15,18,27,30,33,36,39-nonahydroxy-28-((1R)-1-hydroxyethyl)-34-(hydroxymethyl)-2,8,24-trioxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo(38.3.0.0,.0,)tritetraconta-10,13,17,26,29,32,35,38-octaen-12-yl)propanimidate
3-[(3S,12R,19S,25R,28S,31E,34S,37R,40S)-37-[(2S)-Butan-2-yl]-31-ethylidene-11,14,15,18,27,30,33,36,39-nonahydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,24-trioxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0,.0,]tritetraconta-10,13,17,26,29,32,35,38-octaen-12-yl]propanimidate
CHEBI:213296
DTXSID801047201

2D Structure

Top
2D Structure of Portoamide D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9149 91.49%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6297 62.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9067 90.67%
BSEP inhibitior + 0.9105 91.05%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8815 88.15%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate + 0.5904 59.04%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.9035 90.35%
CYP2C9 inhibition - 0.9108 91.08%
CYP2C19 inhibition - 0.8955 89.55%
CYP2D6 inhibition - 0.9275 92.75%
CYP1A2 inhibition - 0.9118 91.18%
CYP2C8 inhibition + 0.7744 77.44%
CYP inhibitory promiscuity - 0.9787 97.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5657 56.57%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8965 89.65%
Skin irritation - 0.7627 76.27%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6596 65.96%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8873 88.73%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding + 0.6569 65.69%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.6016 60.16%
Glucocorticoid receptor binding + 0.7669 76.69%
Aromatase binding + 0.6975 69.75%
PPAR gamma + 0.7773 77.73%
Honey bee toxicity - 0.6690 66.90%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.6960 69.60%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.94% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.47% 94.45%
CHEMBL4071 P08311 Cathepsin G 95.04% 94.64%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.87% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.79% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.66% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.86% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.75% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.41% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.29% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.25% 95.93%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 90.50% 97.43%
CHEMBL1902 P62942 FK506-binding protein 1A 89.96% 97.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.02% 90.71%
CHEMBL1801 P00747 Plasminogen 88.73% 92.44%
CHEMBL2443 P49862 Kallikrein 7 88.71% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.42% 97.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.99% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.61% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.88% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.33% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.52% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.36% 99.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.32% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.31% 100.00%
CHEMBL228 P31645 Serotonin transporter 82.88% 95.51%
CHEMBL3837 P07711 Cathepsin L 82.63% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.48% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.68% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.47% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.08% 82.69%

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 146683716
LOTUS LTS0024954
wikiData Q105189502