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(3S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S,6S)-1-amino-3,7-dimethyl-6-(3-methylbutanoylamino)-1,5-dioxooctan-2-yl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoic acid

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 73295bd9-67cc-4965-b9a1-3b94ec10dc37
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (3S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S,6S)-1-amino-3,7-dimethyl-6-(3-methylbutanoylamino)-1,5-dioxooctan-2-yl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoic acid
SMILES (Canonical) CC(C)CC(C(CC(=O)NC(CO)C(=O)NC(CC(C)C)C(CC(=O)O)O)O)NC(C(C)CC(=O)C(C(C)C)NC(=O)CC(C)C)C(=O)N
SMILES (Isomeric) CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CO)C(=O)NC(CC(C)C)[C@H](CC(=O)O)O)O)N[C@@H](C(C)CC(=O)[C@H](C(C)C)NC(=O)CC(C)C)C(=O)N
InChI InChI=1S/C34H63N5O10/c1-17(2)10-22(37-32(33(35)48)21(9)13-27(43)31(20(7)8)39-28(44)12-19(5)6)25(41)14-29(45)36-24(16-40)34(49)38-23(11-18(3)4)26(42)15-30(46)47/h17-26,31-32,37,40-42H,10-16H2,1-9H3,(H2,35,48)(H,36,45)(H,38,49)(H,39,44)(H,46,47)/t21?,22-,23?,24-,25-,26-,31-,32-/m0/s1
InChI Key RDGABBULIYLDER-NWCZBACYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H63N5O10
Molecular Weight 701.90 g/mol
Exact Mass 701.45749322 g/mol
Topological Polar Surface Area (TPSA) 258.00 Ų
XlogP -1.40
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 10
H-Bond Donor 9
Rotatable Bonds 25

Synonyms

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52329-53-0
RefChem:923162
(3S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S,6S)-1-amino-3,7-dimethyl-6-(3-methylbutanoylamino)-1,5-dioxooctan-2-yl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoic acid
L-Valinamide, N-(3-methyl-1-oxobutyl)-L-valyl-N-(4-((2-((1-(2-carboxy-1-hydroxyethyl)-3-methylbutyl)amino)-1-(hydroxymethyl)-2-oxoethyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(R*(R*(R*)))))-
DTXSID10966709
(3S,7S,11S,12S,14S,18S)-3,6,9,11,20-Pentahydroxy-14-[hydroxy(imino)methyl]-7-(hydroxymethyl)-15,22-dimethyl-4,12-bis(2-methylpropyl)-17-oxo-18-(propan-2-yl)-5,8,13,19-tetraazatricosa-5,8,19-trien-1-oic acid
3,6,9,11,20-Pentahydroxy-14-[hydroxy(imino)methyl]-7-(hydroxymethyl)-15,22-dimethyl-4,12-bis(2-methylpropyl)-17-oxo-18-(propan-2-yl)-5,8,13,19-tetraazatricosa-5,8,19-trien-1-oic acid

2D Structure

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2D Structure of (3S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S,6S)-1-amino-3,7-dimethyl-6-(3-methylbutanoylamino)-1,5-dioxooctan-2-yl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxy-6-methylheptanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6447 64.47%
Caco-2 - 0.8616 86.16%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6530 65.30%
OATP2B1 inhibitior + 0.5709 57.09%
OATP1B1 inhibitior + 0.9097 90.97%
OATP1B3 inhibitior + 0.9108 91.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6726 67.26%
P-glycoprotein inhibitior - 0.5119 51.19%
P-glycoprotein substrate + 0.6753 67.53%
CYP3A4 substrate + 0.5838 58.38%
CYP2C9 substrate + 0.6005 60.05%
CYP2D6 substrate - 0.7793 77.93%
CYP3A4 inhibition - 0.8045 80.45%
CYP2C9 inhibition - 0.8859 88.59%
CYP2C19 inhibition - 0.8844 88.44%
CYP2D6 inhibition - 0.8880 88.80%
CYP1A2 inhibition - 0.9133 91.33%
CYP2C8 inhibition - 0.7859 78.59%
CYP inhibitory promiscuity - 0.9714 97.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6487 64.87%
Eye corrosion - 0.9798 97.98%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.8603 86.03%
Skin corrosion - 0.9708 97.08%
Ames mutagenesis - 0.6428 64.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5791 57.91%
skin sensitisation - 0.9193 91.93%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity - 0.6053 60.53%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.5206 52.06%
Acute Oral Toxicity (c) III 0.6555 65.55%
Estrogen receptor binding + 0.7620 76.20%
Androgen receptor binding + 0.5730 57.30%
Thyroid receptor binding + 0.5290 52.90%
Glucocorticoid receptor binding + 0.6904 69.04%
Aromatase binding + 0.6744 67.44%
PPAR gamma - 0.5453 54.53%
Honey bee toxicity - 0.8716 87.16%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.5751 57.51%

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
CHEMBL2581 P07339 Cathepsin D 99.54% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.41% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 98.08% 90.17%
CHEMBL4801 P29466 Caspase-1 97.57% 96.85%
CHEMBL3776 Q14790 Caspase-8 95.96% 97.06%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.49% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 94.35% 90.20%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL3308 P55212 Caspase-6 94.13% 97.56%
CHEMBL3837 P07711 Cathepsin L 93.53% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.00% 100.00%
CHEMBL2334 P42574 Caspase-3 91.14% 98.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.93% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 90.50% 89.63%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.03% 89.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.81% 98.05%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 89.04% 97.43%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.47% 92.29%
CHEMBL3468 P55210 Caspase-7 86.08% 95.68%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.91% 93.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.36% 88.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.34% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.17% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.37% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.96% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.42% 96.47%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.16% 93.10%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.97% 97.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.62% 95.50%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 80.56% 92.80%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.53% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.28% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.16% 91.19%

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 6452617
LOTUS LTS0231428
wikiData Q82949125