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Sansanmycin L

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 1cb35c2c-6fb0-4795-9601-5b6f03ae9082
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(Z)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H49N9O11/c1-24(53(2)41(60)34-18-27-17-29(55)13-12-26(27)21-47-34)38(40(59)48-23-30-20-36(56)42(65-30)54-15-14-37(57)51-45(54)64)52-39(58)33(16-25-8-4-3-5-9-25)49-44(63)50-35(43(61)62)19-28-22-46-32-11-7-6-10-31(28)32/h3-15,17,22-24,33-36,38,42,46-47,55-56H,16,18-21H2,1-2H3,(H,48,59)(H,52,58)(H,61,62)(H2,49,50,63)(H,51,57,64)/b30-23-/t24-,33-,34-,35-,36+,38-,42+/m0/s1
InChI Key YEZXAIKTNATFNU-BKHZWNLGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H49N9O11
Molecular Weight 891.90 g/mol
Exact Mass 891.35515341 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP -1.10
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sansanmycin L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7703 77.03%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4999 49.99%
OATP2B1 inhibitior - 0.5776 57.76%
OATP1B1 inhibitior + 0.8100 81.00%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8361 83.61%
BSEP inhibitior + 0.8300 83.00%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.8363 83.63%
CYP3A4 substrate + 0.7510 75.10%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.7927 79.27%
CYP2C9 inhibition - 0.7422 74.22%
CYP2C19 inhibition - 0.8326 83.26%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.7919 79.19%
CYP2C8 inhibition + 0.7643 76.43%
CYP inhibitory promiscuity - 0.9021 90.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5187 51.87%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7869 78.69%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7051 70.51%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.5582 55.82%
skin sensitisation - 0.8686 86.86%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8666 86.66%
Acute Oral Toxicity (c) III 0.6220 62.20%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.7658 76.58%
Thyroid receptor binding + 0.6369 63.69%
Glucocorticoid receptor binding + 0.6290 62.90%
Aromatase binding + 0.6014 60.14%
PPAR gamma + 0.7792 77.92%
Honey bee toxicity - 0.6370 63.70%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8455 84.55%

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 99.87% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.25% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.52% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.32% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.04% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.31% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.47% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.02% 91.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.89% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.44% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.10% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.74% 90.08%
CHEMBL236 P41143 Delta opioid receptor 90.22% 99.35%
CHEMBL2535 P11166 Glucose transporter 89.34% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.34% 88.56%
CHEMBL1914 P06276 Butyrylcholinesterase 89.24% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 89.08% 98.59%
CHEMBL340 P08684 Cytochrome P450 3A4 89.05% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.62% 97.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.02% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 86.55% 90.20%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.51% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.34% 95.89%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.87% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.09% 93.10%
CHEMBL1781 P11387 DNA topoisomerase I 83.93% 97.00%
CHEMBL5028 O14672 ADAM10 83.70% 97.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.00% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.94% 92.29%
CHEMBL261 P00915 Carbonic anhydrase I 82.87% 96.76%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.87% 95.83%
CHEMBL4072 P07858 Cathepsin B 81.79% 93.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.48% 99.15%

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 139587298
LOTUS LTS0201364
wikiData Q77562376