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(2S)-N-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

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 20fbcd8d-f959-470a-afea-c83cb76b275c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-N-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H25Cl2N3O7/c1-5(20)13(26)21-6(2)14(27)22-12-10-9(7(23)4-8(24)11(10)25)15(28)29-17(12,3)16(18)19/h5-6,8,10-12,16,23-25H,4,20H2,1-3H3,(H,21,26)(H,22,27)/t5-,6-,8+,10-,11-,12+,17-/m0/s1
InChI Key IYAPNLVPSZAHNK-WHIZQPFXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H25Cl2N3O7
Molecular Weight 454.30 g/mol
Exact Mass 453.1069555 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.00
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2S)-1-[[(3S,4R,4aR,5R,6R)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8508 85.08%
Caco-2 - 0.8207 82.07%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.4312 43.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9029 90.29%
P-glycoprotein inhibitior - 0.7095 70.95%
P-glycoprotein substrate + 0.8477 84.77%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8464 84.64%
CYP3A4 inhibition - 0.9324 93.24%
CYP2C9 inhibition - 0.8591 85.91%
CYP2C19 inhibition - 0.8151 81.51%
CYP2D6 inhibition - 0.9087 90.87%
CYP1A2 inhibition - 0.8689 86.89%
CYP2C8 inhibition - 0.7929 79.29%
CYP inhibitory promiscuity - 0.8893 88.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Danger 0.4958 49.58%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9751 97.51%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5210 52.10%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8445 84.45%
Acute Oral Toxicity (c) III 0.5592 55.92%
Estrogen receptor binding - 0.4770 47.70%
Androgen receptor binding + 0.5588 55.88%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding + 0.7621 76.21%
Aromatase binding - 0.4910 49.10%
PPAR gamma - 0.5260 52.60%
Honey bee toxicity - 0.7937 79.37%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.3668 36.68%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.35% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.90% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 90.62% 89.63%
CHEMBL236 P41143 Delta opioid receptor 90.52% 99.35%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.49% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 88.52% 90.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.29% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.62% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.59% 97.14%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.56% 91.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.21% 95.89%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 86.22% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.16% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.93% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.81% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.46% 90.93%
CHEMBL3401 O75469 Pregnane X receptor 85.31% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.11% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.49% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 83.39% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.11% 98.05%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.07% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.65% 96.61%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.96% 83.10%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.57% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.32% 89.00%
CHEMBL2535 P11166 Glucose transporter 80.99% 98.75%
CHEMBL5028 O14672 ADAM10 80.01% 97.50%

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 101596743
LOTUS LTS0183753
wikiData Q105122612