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Pterulamide V

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 26236974-3f94-457b-946f-9970784f1aed
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-methyl-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H64N6O6/c1-16-26(10)32(33(45)39-11)44(15)36(48)28(22(2)3)40-34(46)29(23(4)5)41(12)37(49)31(25(8)9)43(14)38(50)30(24(6)7)42(13)35(47)27-20-18-17-19-21-27/h17-26,28-32H,16H2,1-15H3,(H,39,45)(H,40,46)/t26-,28-,29-,30-,31-,32-/m0/s1
InChI Key CNRMKFPXKKVJQX-LQPYQXOBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H64N6O6
Molecular Weight 701.00 g/mol
Exact Mass 700.48873378 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 3.51
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 17

Synonyms

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N-methyl-N-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
(2S,3S)-2-((2S)-2-(((2S)-2-((2S)-2-((2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido)-N,3-dimethylbutanamido)-1-hydroxy-3-methylbutylidene)amino)-N,3-dimethylbutanamido)-N,3-dimethylpentanimidate
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S)-2-[(2S)-N,3-dimethyl-2-(N-methyl-1-phenylformamido)butanamido]-N,3-dimethylbutanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidate
N-methyl-N-((2S)-3-methyl-1-(methyl-((2S)-3-methyl-1-(methyl-((2S)-3-methyl-1-(((2S)-3-methyl-1-(methyl-((2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)amino)-1-oxobutan-2-yl)benzamide
RefChem:177142
CHEBI:204921

2D Structure

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2D Structure of Pterulamide V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8103 81.03%
Caco-2 - 0.8247 82.47%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6578 65.78%
OATP2B1 inhibitior + 0.7157 71.57%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9413 94.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5522 55.22%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.6184 61.84%
CYP3A4 substrate + 0.5398 53.98%
CYP2C9 substrate - 0.6050 60.50%
CYP2D6 substrate - 0.8442 84.42%
CYP3A4 inhibition - 0.5876 58.76%
CYP2C9 inhibition - 0.8180 81.80%
CYP2C19 inhibition - 0.7223 72.23%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.9085 90.85%
CYP2C8 inhibition - 0.7650 76.50%
CYP inhibitory promiscuity - 0.8012 80.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6563 65.63%
Carcinogenicity (trinary) Non-required 0.6503 65.03%
Eye corrosion - 0.9765 97.65%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.7892 78.92%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6474 64.74%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6034 60.34%
skin sensitisation - 0.8960 89.60%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5727 57.27%
Acute Oral Toxicity (c) III 0.6617 66.17%
Estrogen receptor binding + 0.7045 70.45%
Androgen receptor binding + 0.5746 57.46%
Thyroid receptor binding + 0.5894 58.94%
Glucocorticoid receptor binding + 0.6812 68.12%
Aromatase binding + 0.5746 57.46%
PPAR gamma + 0.7162 71.62%
Honey bee toxicity - 0.9057 90.57%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8751 87.51%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.10% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.55% 98.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.61% 100.00%
CHEMBL4208 P20618 Proteasome component C5 91.03% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.97% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.94% 96.09%
CHEMBL3308 P55212 Caspase-6 87.12% 97.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.50% 90.24%
CHEMBL5028 O14672 ADAM10 85.89% 97.50%
CHEMBL4072 P07858 Cathepsin B 85.88% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 83.75% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.84% 93.56%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 81.64% 81.58%

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 16091510
LOTUS LTS0197534
wikiData Q77420960