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Salinamide 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 8476b6e8-bae7-45e2-ab1c-9de8d0e241bf
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,3S)-N-[(1R,7S,8R,9Z,17R,20S,21R,24S,29R,32S)-29-benzyl-24-[(2R)-butan-2-yl]-8-hydroxy-32-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraen-21-yl]-3-hydroxy-2,4-dimethylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H71N7O16/c1-10-27(4)39-46(66)57-42-33-16-18-34(19-17-33)74-31(8)51(71,25-59)21-20-37(61)52-23-38(62)72-24-35(50(70)73-30(7)41(48(68)54-39)56-44(64)28(5)43(63)26(2)3)53-47(67)40(29(6)60)55-45(65)36(58(9)49(42)69)22-32-14-12-11-13-15-32/h11-21,26-31,35-36,39-43,59-60,63,71H,10,22-25H2,1-9H3,(H,52,61)(H,53,67)(H,54,68)(H,55,65)(H,56,64)(H,57,66)/b21-20-/t27-,28+,29+,30+,31+,35-,36-,39+,40+,41-,42-,43+,51-/m1/s1
InChI Key QDRISVFLDJIQNB-CHKOLDIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H71N7O16
Molecular Weight 1038.10 g/mol
Exact Mass 1037.49572920 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP 2.40
Atomic LogP (AlogP) -1.40
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Salinamide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5930 59.30%
Caco-2 - 0.8666 86.66%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6116 61.16%
OATP2B1 inhibitior - 0.5839 58.39%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9398 93.98%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.8638 86.38%
CYP3A4 substrate + 0.7371 73.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.7722 77.22%
CYP2C9 inhibition - 0.8840 88.40%
CYP2C19 inhibition - 0.8576 85.76%
CYP2D6 inhibition - 0.8539 85.39%
CYP1A2 inhibition - 0.9139 91.39%
CYP2C8 inhibition + 0.7496 74.96%
CYP inhibitory promiscuity - 0.9598 95.98%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5786 57.86%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7683 76.83%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6508 65.08%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8599 85.99%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7409 74.09%
Acute Oral Toxicity (c) III 0.6602 66.02%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.7532 75.32%
Thyroid receptor binding + 0.6409 64.09%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.6091 60.91%
PPAR gamma + 0.7888 78.88%
Honey bee toxicity - 0.6714 67.14%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9469 94.69%

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 99.59% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.72% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 94.81% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.99% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.90% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.14% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.87% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.41% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.63% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.53% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.48% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.25% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.42% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.24% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.13% 97.64%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 86.67% 97.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.57% 89.67%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.80% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.09% 94.66%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 84.09% 95.48%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.63% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.55% 93.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.08% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.01% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.88% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.03% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.01% 95.93%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.40% 91.24%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.02% 89.50%

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 146684984
LOTUS LTS0145368
wikiData Q105218942