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3-Hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-5-phenylpentanoic 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 c6f5a8f8-3ce3-4067-a3a9-6b114e583e2f
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 3-hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-5-phenylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H61N5O9/c1-20(2)15-26(40-36(50)34(23(7)8)42-37(51)33(22(5)6)41-30(45)16-21(3)4)28(43)18-31(46)38-24(9)35(49)39-27(29(44)19-32(47)48)17-25-13-11-10-12-14-25/h10-14,20-24,26-29,33-34,43-44H,15-19H2,1-9H3,(H,38,46)(H,39,49)(H,40,50)(H,41,45)(H,42,51)(H,47,48)
InChI Key FVSJSCCWSPDVEY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H61N5O9
Molecular Weight 719.90 g/mol
Exact Mass 719.44692854 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-4-[2-[[3-hydroxy-6-methyl-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoylamino]-5-phenylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7685 76.85%
Caco-2 - 0.8679 86.79%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7809 78.09%
OATP2B1 inhibitior + 0.7159 71.59%
OATP1B1 inhibitior + 0.9107 91.07%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.5958 59.58%
P-glycoprotein inhibitior - 0.4695 46.95%
P-glycoprotein substrate + 0.7393 73.93%
CYP3A4 substrate + 0.5814 58.14%
CYP2C9 substrate + 0.6491 64.91%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition - 0.7599 75.99%
CYP2C9 inhibition - 0.8520 85.20%
CYP2C19 inhibition - 0.8628 86.28%
CYP2D6 inhibition - 0.9194 91.94%
CYP1A2 inhibition - 0.9108 91.08%
CYP2C8 inhibition - 0.8439 84.39%
CYP inhibitory promiscuity - 0.9542 95.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8511 85.11%
Carcinogenicity (trinary) Non-required 0.6817 68.17%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.8596 85.96%
Skin corrosion - 0.9767 97.67%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4751 47.51%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6554 65.54%
skin sensitisation - 0.9144 91.44%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6216 62.16%
Acute Oral Toxicity (c) III 0.6334 63.34%
Estrogen receptor binding + 0.7867 78.67%
Androgen receptor binding + 0.6207 62.07%
Thyroid receptor binding + 0.5307 53.07%
Glucocorticoid receptor binding + 0.6667 66.67%
Aromatase binding + 0.6320 63.20%
PPAR gamma + 0.5411 54.11%
Honey bee toxicity - 0.9328 93.28%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8172 81.72%

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 99.95% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.45% 90.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.99% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 94.60% 90.20%
CHEMBL3308 P55212 Caspase-6 92.25% 97.56%
CHEMBL3776 Q14790 Caspase-8 90.68% 97.06%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.03% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.91% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.11% 95.50%
CHEMBL2535 P11166 Glucose transporter 87.06% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.95% 93.56%
CHEMBL4447 Q9Y337 Kallikrein 5 84.86% 87.50%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.89% 89.33%
CHEMBL3401 O75469 Pregnane X receptor 83.78% 94.73%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 83.31% 98.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.00% 97.23%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 81.75% 92.80%
CHEMBL230 P35354 Cyclooxygenase-2 81.51% 89.63%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.49% 96.67%
CHEMBL3891 P07384 Calpain 1 80.23% 93.04%

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 163051243
LOTUS LTS0073117
wikiData Q105002723