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Pterulamide II

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 04fa0b86-221f-4328-8f43-f66d0fe5339c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S,3S)-N,3-dimethyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]butanoyl]amino]pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H62N6O6S/c1-16-22(7)28(30(42)35-10)39(13)33(45)26(20(3)4)36-31(43)27(21(5)6)38(12)34(46)29(23(8)17-2)40(14)32(44)24(9)37(11)25(41)18-19-47-15/h18-24,26-29H,16-17H2,1-15H3,(H,35,42)(H,36,43)/b19-18+/t22-,23-,24-,26-,27-,28-,29-/m0/s1
InChI Key SQFJGWYXJOVACU-GEDIHWQXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H62N6O6S
Molecular Weight 683.00 g/mol
Exact Mass 682.44515489 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 18

Synonyms

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(2S,3S)-2-((2S)-2-(((2S)-2-((2S,3S)-N,3-dimethyl-2-((2S)-N-methyl-2-((2E)-N-methyl-3-(methylsulfanyl)prop-2-enamido)propanamido)pentanamido)-1-hydroxy-3-methylbutylidene)amino)-N,3-dimethylbutanamido)-N,3-dimethylpentanimidate
(2S,3S)-2-((2S)-2-(((2S)-2-((2S,3S)-N,3-dimethyl-2-((2S)-N-methyl-2-((2E)-N-methyl-3-(methylsulphanyl)prop-2-enamido)propanamido)pentanamido)-1-hydroxy-3-methylbutylidene)amino)-N,3-dimethylbutanamido)-N,3-dimethylpentanimidate
(2S,3S)-2-((2S)-2-(((2S)-2-((2S,3S)-N,3-dimethyl-2-((2S)-N-methyl-2-((2E)-N-methyl-3-(methylsulphanyl)prop-2-enamido)propanamido)pentanamido)-1-hydroxy-3-methylbutylidene)amino)-N,3-dimethylbutanamido)-N,3-dimethylpentanimidic acid
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulfanyl)prop-2-enamido]propanamido]pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidate
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulphanyl)prop-2-enamido]propanamido]pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidate
(2S,3S)-2-[(2S)-2-{[(2S)-2-[(2S,3S)-N,3-dimethyl-2-[(2S)-N-methyl-2-[(2E)-N-methyl-3-(methylsulphanyl)prop-2-enamido]propanamido]pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylpentanimidic acid
(2S,3S)-N,3-dimethyl-2-(methyl-((2S)-3-methyl-2-(((2S)-3-methyl-2-(methyl-((2S,3S)-3-methyl-2-(methyl-((2S)-2-(methyl-((E)-3-methylsulfanylprop-2-enoyl)amino)propanoyl)amino)pentanoyl)amino)butanoyl)amino)butanoyl)amino)pentanamide
(2S,3S)-N,3-dimethyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(E)-3-methylsulfanylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]butanoyl]amino]pentanamide
RefChem:177139
915145-47-0
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pterulamide II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7392 73.92%
Caco-2 - 0.8183 81.83%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5678 56.78%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.4648 46.48%
P-glycoprotein inhibitior + 0.7398 73.98%
P-glycoprotein substrate + 0.5939 59.39%
CYP3A4 substrate + 0.6158 61.58%
CYP2C9 substrate + 0.6019 60.19%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.5835 58.35%
CYP2C9 inhibition - 0.8270 82.70%
CYP2C19 inhibition - 0.8020 80.20%
CYP2D6 inhibition - 0.9308 93.08%
CYP1A2 inhibition - 0.8978 89.78%
CYP2C8 inhibition - 0.7480 74.80%
CYP inhibitory promiscuity - 0.8523 85.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6723 67.23%
Carcinogenicity (trinary) Non-required 0.6352 63.52%
Eye corrosion - 0.9275 92.75%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7330 73.30%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.5764 57.64%
Human Ether-a-go-go-Related Gene inhibition - 0.3765 37.65%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5976 59.76%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6160 61.60%
Estrogen receptor binding + 0.7274 72.74%
Androgen receptor binding + 0.6002 60.02%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.6597 65.97%
Aromatase binding + 0.6254 62.54%
PPAR gamma + 0.6789 67.89%
Honey bee toxicity - 0.7218 72.18%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8269 82.69%

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
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.57% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 93.84% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.82% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.82% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.49% 98.75%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.82% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.05% 94.33%
CHEMBL4072 P07858 Cathepsin B 87.67% 93.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.78% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.33% 97.21%
CHEMBL3308 P55212 Caspase-6 85.93% 97.56%
CHEMBL3776 Q14790 Caspase-8 85.75% 97.06%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.62% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.88% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 84.41% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.63% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.36% 93.56%
CHEMBL4015 P41597 C-C chemokine receptor type 2 83.26% 98.57%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.11% 91.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.00% 97.47%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.75% 97.28%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.04% 89.50%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 82.01% 95.39%
CHEMBL4208 P20618 Proteasome component C5 81.29% 90.00%
CHEMBL3837 P07711 Cathepsin L 81.06% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.60% 96.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.44% 83.57%
CHEMBL255 P29275 Adenosine A2b receptor 80.27% 98.59%

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 16091507
LOTUS LTS0171679
wikiData Q77385216