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Sansanmycin O

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 17c08253-7c5a-40e4-b677-57fae582a562
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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILES (Canonical) CC(C(C(=O)NC=C1CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)C5CC6=C(CN5)C(=CC=C6)O
SMILES (Isomeric) C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](CCSC)NC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)[C@@H]5CC6=C(CN5)C(=CC=C6)O
InChI InChI=1S/C41H49N9O11S/c1-21(49(2)37(56)29-15-22-7-6-10-31(51)26(22)20-43-29)34(36(55)44-19-24-17-32(52)38(61-24)50-13-11-33(53)47-41(50)60)48-35(54)28(12-14-62-3)45-40(59)46-30(39(57)58)16-23-18-42-27-9-5-4-8-25(23)27/h4-11,13,18-19,21,28-30,32,34,38,42-43,51-52H,12,14-17,20H2,1-3H3,(H,44,55)(H,48,54)(H,57,58)(H2,45,46,59)(H,47,53,60)/b24-19-/t21-,28-,29-,30-,32+,34-,38+/m0/s1
InChI Key OZXJFQKLEJFTBX-AAENJXTMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H49N9O11S
Molecular Weight 875.90 g/mol
Exact Mass 875.32722459 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP -2.00
Atomic LogP (AlogP) 0.12
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sansanmycin O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8080 80.80%
Caco-2 - 0.8707 87.07%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Nucleus 0.4085 40.85%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8116 81.16%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8061 80.61%
BSEP inhibitior + 0.8416 84.16%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate + 0.8453 84.53%
CYP3A4 substrate + 0.7524 75.24%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.6614 66.14%
CYP2C9 inhibition - 0.7589 75.89%
CYP2C19 inhibition - 0.8369 83.69%
CYP2D6 inhibition - 0.8710 87.10%
CYP1A2 inhibition - 0.7843 78.43%
CYP2C8 inhibition + 0.7516 75.16%
CYP inhibitory promiscuity - 0.8510 85.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5813 58.13%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.7638 76.38%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6695 66.95%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8592 85.92%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6639 66.39%
Acute Oral Toxicity (c) III 0.6052 60.52%
Estrogen receptor binding + 0.8189 81.89%
Androgen receptor binding + 0.7296 72.96%
Thyroid receptor binding + 0.6114 61.14%
Glucocorticoid receptor binding + 0.5876 58.76%
Aromatase binding + 0.6114 61.14%
PPAR gamma + 0.7890 78.90%
Honey bee toxicity - 0.6188 61.88%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9110 91.10%

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 99.74% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 98.08% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.03% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.35% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.91% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.39% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.11% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 93.48% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.26% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.87% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 91.13% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.09% 99.17%
CHEMBL2535 P11166 Glucose transporter 90.90% 98.75%
CHEMBL4072 P07858 Cathepsin B 90.37% 93.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.34% 98.33%
CHEMBL5028 O14672 ADAM10 88.47% 97.50%
CHEMBL3401 O75469 Pregnane X receptor 87.85% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.85% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.73% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.32% 91.19%
CHEMBL1255126 O15151 Protein Mdm4 86.18% 90.20%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.39% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.71% 95.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.65% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.41% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 83.33% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 82.88% 94.75%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 82.38% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 82.21% 97.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.60% 95.83%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.55% 93.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.55% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.45% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.29% 83.10%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.61% 92.12%
CHEMBL4644 P41968 Melanocortin receptor 3 80.37% 99.52%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.33% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.33% 95.89%

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 139586831
LOTUS LTS0165160
wikiData Q77515502