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N-[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methyloct-2-en-7-ynamide

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 c3c1f294-2905-4ef0-b446-619e19c9f4a3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
IUPAC Name N-[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methyloct-2-en-7-ynamide
SMILES (Canonical) CC(C)C(C(=O)N)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C=C(CCCC#C)OC
SMILES (Isomeric) CC(C)C(C(=O)N)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C=C(CCCC#C)OC
InChI InChI=1S/C33H57N5O6/c1-15-16-17-18-24(44-14)19-25(39)35(10)27(21(4)5)31(41)37(12)29(23(8)9)33(43)38(13)28(22(6)7)32(42)36(11)26(20(2)3)30(34)40/h1,19-23,26-29H,16-18H2,2-14H3,(H2,34,40)
InChI Key KDOGKGLXTJQXRR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H57N5O6
Molecular Weight 619.80 g/mol
Exact Mass 619.43088455 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.74
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methoxy-N-methyloct-2-en-7-ynamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8414 84.14%
Caco-2 - 0.8053 80.53%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.6990 69.90%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.9143 91.43%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior - 0.6105 61.05%
P-glycoprotein inhibitior + 0.7370 73.70%
P-glycoprotein substrate + 0.5055 50.55%
CYP3A4 substrate + 0.5763 57.63%
CYP2C9 substrate + 0.6052 60.52%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition + 0.5171 51.71%
CYP2C9 inhibition - 0.8169 81.69%
CYP2C19 inhibition - 0.7367 73.67%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition - 0.8129 81.29%
CYP2C8 inhibition - 0.8898 88.98%
CYP inhibitory promiscuity - 0.8663 86.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6123 61.23%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9628 96.28%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.7885 78.85%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis - 0.6218 62.18%
Human Ether-a-go-go-Related Gene inhibition + 0.6516 65.16%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5821 58.21%
skin sensitisation - 0.8986 89.86%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7041 70.41%
Acute Oral Toxicity (c) III 0.6357 63.57%
Estrogen receptor binding + 0.7292 72.92%
Androgen receptor binding + 0.6167 61.67%
Thyroid receptor binding + 0.6122 61.22%
Glucocorticoid receptor binding + 0.6801 68.01%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.6552 65.52%
Honey bee toxicity - 0.8477 84.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.6673 66.73%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.17% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.62% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.40% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.13% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.23% 94.33%
CHEMBL2039 P27338 Monoamine oxidase B 87.01% 92.51%
CHEMBL2885 P07451 Carbonic anhydrase III 86.11% 87.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.96% 91.11%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.46% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.25% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.53% 96.47%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.51% 85.14%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.90% 97.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.14% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.11% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74342486
LOTUS LTS0243653
wikiData Q104170184