PlantaeDB Logo
Login Sign-up

(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic 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

Top
Internal ID 0d26a2d8-2bde-4c8e-8daa-64f1234d46ee
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
SMILES (Canonical) CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CO)C(C(C(C(=O)NC(CC(=O)O)C1=CC=CC=C1)O)O)O)NC(=O)C(C(C)C)N
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C1=CC=CC=C1)O)O)O)NC(=O)[C@H](C(C)C)N
InChI InChI=1S/C32H53N5O10/c1-7-18(6)25(37-30(45)24(33)17(4)5)31(46)35-21(13-16(2)3)29(44)36-22(15-38)26(41)27(42)28(43)32(47)34-20(14-23(39)40)19-11-9-8-10-12-19/h8-12,16-18,20-22,24-28,38,41-43H,7,13-15,33H2,1-6H3,(H,34,47)(H,35,46)(H,36,44)(H,37,45)(H,39,40)/t18-,20-,21-,22-,24-,25-,26+,27+,28-/m0/s1
InChI Key GCTBIAPBXCZZKV-XMIRCNHCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H53N5O10
Molecular Weight 667.80 g/mol
Exact Mass 667.37924290 g/mol
Topological Polar Surface Area (TPSA) 261.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8195 81.95%
Caco-2 - 0.8792 87.92%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5870 58.70%
OATP2B1 inhibitior + 0.5692 56.92%
OATP1B1 inhibitior + 0.8951 89.51%
OATP1B3 inhibitior + 0.9138 91.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6867 68.67%
P-glycoprotein inhibitior + 0.6282 62.82%
P-glycoprotein substrate + 0.7748 77.48%
CYP3A4 substrate + 0.5990 59.90%
CYP2C9 substrate - 0.5961 59.61%
CYP2D6 substrate - 0.8021 80.21%
CYP3A4 inhibition - 0.6999 69.99%
CYP2C9 inhibition - 0.8641 86.41%
CYP2C19 inhibition - 0.8137 81.37%
CYP2D6 inhibition - 0.9014 90.14%
CYP1A2 inhibition - 0.9030 90.30%
CYP2C8 inhibition - 0.6417 64.17%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.7030 70.30%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9230 92.30%
Skin irritation - 0.8464 84.64%
Skin corrosion - 0.9633 96.33%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5914 59.14%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5113 51.13%
skin sensitisation - 0.8982 89.82%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6185 61.85%
Acute Oral Toxicity (c) III 0.6507 65.07%
Estrogen receptor binding + 0.7717 77.17%
Androgen receptor binding + 0.6182 61.82%
Thyroid receptor binding + 0.5354 53.54%
Glucocorticoid receptor binding + 0.6549 65.49%
Aromatase binding + 0.5959 59.59%
PPAR gamma + 0.6848 68.48%
Honey bee toxicity - 0.9045 90.45%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity - 0.5819 58.19%

Targets

Top

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 99.79% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 97.76% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.72% 93.56%
CHEMBL3776 Q14790 Caspase-8 95.19% 97.06%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.18% 95.56%
CHEMBL4801 P29466 Caspase-1 92.88% 96.85%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.08% 100.00%
CHEMBL268 P43235 Cathepsin K 91.48% 96.85%
CHEMBL4040 P28482 MAP kinase ERK2 91.41% 83.82%
CHEMBL1255126 O15151 Protein Mdm4 90.91% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.42% 96.00%
CHEMBL3308 P55212 Caspase-6 88.22% 97.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.22% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 86.92% 100.00%
CHEMBL5028 O14672 ADAM10 86.65% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.64% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.35% 95.50%
CHEMBL3837 P07711 Cathepsin L 86.26% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.25% 100.00%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.55% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.52% 96.95%

Plants that contains it

Top
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

Top
PubChem 10100945
LOTUS LTS0101618
wikiData Q105106315