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20-Deoxysalinomycin

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 aa48d377-7b3c-4e9a-acc7-1a4e18a8801e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[6-[6-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H70O10/c1-11-30(38(45)46)32-16-15-24(4)36(49-32)28(8)34(43)27(7)35(44)31(12-2)37-25(5)23-26(6)42(50-37)19-14-18-41(52-42)22-21-39(10,51-41)33-17-20-40(47,13-3)29(9)48-33/h14,19,24-34,36-37,43,47H,11-13,15-18,20-23H2,1-10H3,(H,45,46)
InChI Key XLVIXTBNHCWLTO-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C42H70O10
Molecular Weight 735.00 g/mol
Exact Mass 734.49689843 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 7.22
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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64003-50-5
SY-1
Antibiotic SY 1
2-[6-[6-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
Salinomycin, 20-deoxy-
DTXSID70981913
XLVIXTBNHCWLTO-UHFFFAOYSA-N
2-(6-{6-[2-(5-Ethyl-5-hydroxy-6-methyloxan-2-yl)-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5~7~.3~5~]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-5-methyloxan-2-yl)butanoic acid

2D Structure

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2D Structure of 20-Deoxysalinomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9562 95.62%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7936 79.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8254 82.54%
OATP1B3 inhibitior - 0.4499 44.99%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9221 92.21%
P-glycoprotein inhibitior + 0.7767 77.67%
P-glycoprotein substrate - 0.5737 57.37%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8811 88.11%
CYP3A4 inhibition - 0.5747 57.47%
CYP2C9 inhibition - 0.9195 91.95%
CYP2C19 inhibition - 0.8875 88.75%
CYP2D6 inhibition - 0.9624 96.24%
CYP1A2 inhibition - 0.9336 93.36%
CYP2C8 inhibition + 0.7365 73.65%
CYP inhibitory promiscuity - 0.9527 95.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5187 51.87%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9156 91.56%
Skin irritation + 0.5528 55.28%
Skin corrosion - 0.8912 89.12%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7052 70.52%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5649 56.49%
skin sensitisation - 0.9001 90.01%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7461 74.61%
Acute Oral Toxicity (c) I 0.7721 77.21%
Estrogen receptor binding + 0.7909 79.09%
Androgen receptor binding + 0.7259 72.59%
Thyroid receptor binding - 0.5401 54.01%
Glucocorticoid receptor binding + 0.8690 86.90%
Aromatase binding + 0.6910 69.10%
PPAR gamma + 0.8453 84.53%
Honey bee toxicity - 0.7364 73.64%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5957 59.57%
Fish aquatic toxicity + 0.9845 98.45%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.57% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.20% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.40% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 93.79% 89.63%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.56% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 93.13% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.71% 96.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.58% 91.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.90% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.52% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.94% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.29% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.20% 96.47%
CHEMBL2581 P07339 Cathepsin D 84.61% 98.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.36% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.19% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.96% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.58% 99.23%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.19% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.12% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.73% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.56% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.32% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.08% 96.95%
CHEMBL4208 P20618 Proteasome component C5 81.68% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.88% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.58% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.13% 92.62%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.12% 98.05%

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 198464
LOTUS LTS0228622
wikiData Q82968439