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Sansanmycin F

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 f8fd7528-09dd-479a-ade5-cd95fb941076
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 2-[[1-[[1-[[(E)-[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(6-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-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(C=CC(=C6)O)C(N5)(C)C
SMILES (Isomeric) CC(C(C(=O)N/C=C/1\C[C@H]([C@@H](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(C=CC(=C6)O)C(N5)(C)C
InChI InChI=1S/C43H53N9O11S/c1-22(51(4)38(58)31-17-23-16-25(53)10-11-28(23)43(2,3)50-31)35(37(57)45-21-26-19-33(54)39(63-26)52-14-12-34(55)48-42(52)62)49-36(56)30(13-15-64-5)46-41(61)47-32(40(59)60)18-24-20-44-29-9-7-6-8-27(24)29/h6-12,14,16,20-22,30-33,35,39,44,50,53-54H,13,15,17-19H2,1-5H3,(H,45,57)(H,49,56)(H,59,60)(H2,46,47,61)(H,48,55,62)/b26-21+/t22?,30?,31?,32?,33-,35?,39-/m1/s1
InChI Key QPTYHBWZLVOTNW-JPBMKOMKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H53N9O11S
Molecular Weight 904.00 g/mol
Exact Mass 903.35852471 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP -1.40
Atomic LogP (AlogP) 0.86
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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CHEMBL2204425

2D Structure

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2D Structure of Sansanmycin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8909 89.09%
Caco-2 - 0.8661 86.61%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4458 44.58%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior + 0.7906 79.06%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8061 80.61%
BSEP inhibitior + 0.8965 89.65%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.8438 84.38%
CYP3A4 substrate + 0.7574 75.74%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8475 84.75%
CYP3A4 inhibition - 0.5280 52.80%
CYP2C9 inhibition - 0.7229 72.29%
CYP2C19 inhibition - 0.7458 74.58%
CYP2D6 inhibition - 0.8832 88.32%
CYP1A2 inhibition - 0.7770 77.70%
CYP2C8 inhibition + 0.7942 79.42%
CYP inhibitory promiscuity - 0.8300 83.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5681 56.81%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.7687 76.87%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6837 68.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3691 36.91%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8520 85.20%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8052 80.52%
Acute Oral Toxicity (c) III 0.6277 62.77%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.7405 74.05%
Thyroid receptor binding + 0.6314 63.14%
Glucocorticoid receptor binding + 0.6457 64.57%
Aromatase binding + 0.6239 62.39%
PPAR gamma + 0.7872 78.72%
Honey bee toxicity - 0.6104 61.04%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9593 95.93%

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 99.65% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.22% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.85% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.30% 95.56%
CHEMBL236 P41143 Delta opioid receptor 96.59% 99.35%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.13% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.45% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.03% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.35% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.19% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 92.04% 98.59%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.17% 91.71%
CHEMBL340 P08684 Cytochrome P450 3A4 90.04% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.01% 93.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.36% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 88.27% 95.00%
CHEMBL259 P32245 Melanocortin receptor 4 87.57% 95.38%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.28% 100.00%
CHEMBL2535 P11166 Glucose transporter 87.07% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.88% 94.62%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.69% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 86.09% 94.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.98% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.70% 99.23%
CHEMBL4644 P41968 Melanocortin receptor 3 85.09% 99.52%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.14% 95.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.90% 95.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.72% 90.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.44% 85.11%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.87% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL5028 O14672 ADAM10 82.27% 97.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 82.08% 82.86%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.98% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.55% 99.15%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.70% 92.29%

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 71461209
LOTUS LTS0148374
wikiData Q105225600