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(2S)-2-[[(3S)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic 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 8f955dd8-d3a7-40ef-9950-537326679596
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(3S)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H34N4O9/c1-41-25-23(35)9-15-8-22(26(37)31-21(28(39)40)6-14(12-33)13-34)32(11-18(15)24(25)36)27(38)19(29)7-16-10-30-20-5-3-2-4-17(16)20/h2-5,9-10,14,19,21-22,30,33-36H,6-8,11-13,29H2,1H3,(H,31,37)(H,39,40)/t19-,21+,22+/m1/s1
InChI Key ODKDMMTXTVCCLJ-HJNYFJLDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34N4O9
Molecular Weight 570.60 g/mol
Exact Mass 570.23257867 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[(3S)-2-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-(hydroxymethyl)pentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6302 63.02%
Caco-2 - 0.9074 90.74%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Nucleus 0.5900 59.00%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.8718 87.18%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.8847 88.47%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8918 89.18%
P-glycoprotein inhibitior + 0.6689 66.89%
P-glycoprotein substrate + 0.7396 73.96%
CYP3A4 substrate + 0.7084 70.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7791 77.91%
CYP3A4 inhibition - 0.8253 82.53%
CYP2C9 inhibition - 0.7117 71.17%
CYP2C19 inhibition - 0.8310 83.10%
CYP2D6 inhibition - 0.7653 76.53%
CYP1A2 inhibition - 0.7757 77.57%
CYP2C8 inhibition + 0.6216 62.16%
CYP inhibitory promiscuity - 0.6803 68.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9608 96.08%
Skin irritation - 0.7866 78.66%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6932 69.32%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.6571 65.71%
skin sensitisation - 0.8967 89.67%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9610 96.10%
Acute Oral Toxicity (c) III 0.5959 59.59%
Estrogen receptor binding + 0.7017 70.17%
Androgen receptor binding + 0.7158 71.58%
Thyroid receptor binding - 0.5127 51.27%
Glucocorticoid receptor binding + 0.5881 58.81%
Aromatase binding + 0.5394 53.94%
PPAR gamma + 0.6420 64.20%
Honey bee toxicity - 0.8011 80.11%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6249 62.49%
Fish aquatic toxicity - 0.4742 47.42%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.52% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.58% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.54% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.21% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 95.57% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.73% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.38% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.57% 89.62%
CHEMBL1255126 O15151 Protein Mdm4 91.50% 90.20%
CHEMBL2535 P11166 Glucose transporter 89.65% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 89.16% 91.19%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.70% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.39% 85.14%
CHEMBL5028 O14672 ADAM10 87.69% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.11% 96.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.87% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.76% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.13% 98.33%
CHEMBL233 P35372 Mu opioid receptor 84.26% 97.93%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.05% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.99% 95.89%
CHEMBL4208 P20618 Proteasome component C5 83.61% 90.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.13% 82.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.11% 96.00%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 82.01% 95.48%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.67% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.51% 93.10%

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 163045669
LOTUS LTS0269575
wikiData Q105189882