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Wollamide A

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 19d5e5e2-9f3a-4b7f-aa24-eea356841ac9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-17-[(2R)-butan-2-yl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H59N9O7/c1-7-22(6)32-38(54)46-30(18-31(40)48)36(52)42-26(13-10-14-39)33(49)45-29(17-23-19-41-25-12-9-8-11-24(23)25)35(51)43-27(15-20(2)3)34(50)44-28(16-21(4)5)37(53)47-32/h8-9,11-12,19-22,26-30,32,41H,7,10,13-18,39H2,1-6H3,(H2,40,48)(H,42,52)(H,43,51)(H,44,50)(H,45,49)(H,46,54)(H,47,53)/t22-,26-,27+,28-,29+,30+,32+/m1/s1
InChI Key JWGCPEABTDQERH-NGYXRNFPSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C38H59N9O7
Molecular Weight 753.90 g/mol
Exact Mass 753.45374526 g/mol
Topological Polar Surface Area (TPSA) 260.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 8
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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CHEMBL4245587
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-11,14-diisobutyl-17-[(1R)-1-methylpropyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

2D Structure

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2D Structure of Wollamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9693 96.93%
Caco-2 - 0.8752 87.52%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4144 41.44%
OATP2B1 inhibitior + 0.5544 55.44%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.7858 78.58%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9593 95.93%
P-glycoprotein inhibitior + 0.7733 77.33%
P-glycoprotein substrate + 0.8123 81.23%
CYP3A4 substrate + 0.6443 64.43%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.7560 75.60%
CYP3A4 inhibition - 0.9137 91.37%
CYP2C9 inhibition - 0.8107 81.07%
CYP2C19 inhibition - 0.8303 83.03%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.7846 78.46%
CYP2C8 inhibition - 0.5795 57.95%
CYP inhibitory promiscuity - 0.8496 84.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6674 66.74%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.8006 80.06%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6893 68.93%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5466 54.66%
skin sensitisation - 0.8787 87.87%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6109 61.09%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.7636 76.36%
Androgen receptor binding + 0.6746 67.46%
Thyroid receptor binding + 0.6009 60.09%
Glucocorticoid receptor binding + 0.6346 63.46%
Aromatase binding + 0.6324 63.24%
PPAR gamma + 0.7614 76.14%
Honey bee toxicity - 0.8485 84.85%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.6095 60.95%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.53% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.98% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.00% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.94% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.61% 83.10%
CHEMBL1937 Q92769 Histone deacetylase 2 92.41% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.32% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.10% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.31% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.73% 96.47%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.34% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.28% 88.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 86.81% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.28% 92.62%
CHEMBL1949 P62937 Cyclophilin A 85.85% 98.57%
CHEMBL3837 P07711 Cathepsin L 84.47% 96.61%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.41% 97.23%
CHEMBL2535 P11166 Glucose transporter 84.28% 98.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.67% 90.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.67% 97.64%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.62% 97.29%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.00% 89.62%
CHEMBL221 P23219 Cyclooxygenase-1 81.51% 90.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.37% 92.32%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.60% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 80.47% 94.73%

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 139588306
LOTUS LTS0094910
wikiData Q105136137