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Sansanmycin M

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 9a18144d-d7e4-4bbd-ab7f-c7db878bb2b4
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)-8-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)33-18-26-11-8-14-35(55)30(26)23-47-33)38(40(59)48-22-28-20-36(56)42(65-28)54-16-15-37(57)51-45(54)64)52-39(58)32(17-25-9-4-3-5-10-25)49-44(63)50-34(43(61)62)19-27-21-46-31-13-7-6-12-29(27)31/h3-16,21-22,24,32-34,36,38,42,46-47,55-56H,17-20,23H2,1-2H3,(H,48,59)(H,52,58)(H,61,62)(H2,49,50,63)(H,51,57,64)/b28-22-/t24-,32-,33-,34-,36+,38-,42+/m0/s1
InChI Key XOMFHWAXLKANEU-BZXCDBCKSA-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 M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6628 66.28%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Nucleus 0.4068 40.68%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8263 82.63%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8611 86.11%
BSEP inhibitior + 0.8308 83.08%
P-glycoprotein inhibitior + 0.7479 74.79%
P-glycoprotein substrate + 0.8413 84.13%
CYP3A4 substrate + 0.7503 75.03%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8451 84.51%
CYP3A4 inhibition - 0.8558 85.58%
CYP2C9 inhibition - 0.8009 80.09%
CYP2C19 inhibition - 0.8530 85.30%
CYP2D6 inhibition - 0.8773 87.73%
CYP1A2 inhibition - 0.7764 77.64%
CYP2C8 inhibition + 0.7260 72.60%
CYP inhibitory promiscuity - 0.8928 89.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5282 52.82%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.7852 78.52%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7084 70.84%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.5168 51.68%
skin sensitisation - 0.8654 86.54%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8060 80.60%
Acute Oral Toxicity (c) III 0.6095 60.95%
Estrogen receptor binding + 0.8009 80.09%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding + 0.6381 63.81%
Glucocorticoid receptor binding + 0.6314 63.14%
Aromatase binding + 0.6002 60.02%
PPAR gamma + 0.7849 78.49%
Honey bee toxicity - 0.6405 64.05%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8157 81.57%

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 99.89% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.95% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.79% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.69% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.37% 94.45%
CHEMBL4072 P07858 Cathepsin B 94.85% 93.67%
CHEMBL1255126 O15151 Protein Mdm4 94.70% 90.20%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.88% 90.08%
CHEMBL2535 P11166 Glucose transporter 92.50% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.29% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.86% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.72% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.71% 99.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.18% 98.33%
CHEMBL1914 P06276 Butyrylcholinesterase 89.82% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 89.75% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.49% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 89.19% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.18% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 88.92% 98.59%
CHEMBL5028 O14672 ADAM10 88.34% 97.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.30% 97.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.78% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.90% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.59% 93.99%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.20% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.87% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.74% 95.83%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.16% 83.10%
CHEMBL1781 P11387 DNA topoisomerase I 83.84% 97.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.76% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 82.55% 91.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.32% 85.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.37% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139585267
LOTUS LTS0101506
wikiData Q77387222