Natural Product (NP) Details
| General Information of the NP (ID: NP7978) | |||||
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| Name |
Salinomycin
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| Synonyms |
Procoxacin; Coxistac; 53003-10-4; Bio-cox; UNII-62UXS86T64; CHEBI:80025; 62UXS86T64; (R)-2-((2R,5S,6R)-6-((2S,3S,4S,6R)-6-((2S,5S,7R,9S,10S,12R,15R)-2-((2R,5R,6S)-5-ethyl-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl)-3-hydroxy-4-methyl-5-oxooctan-2-yl)-5-methyltetrahydro-2H-pyran-2-yl)butanoic acid; Salinomicina; Salinomycine; Salinomycinum; (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-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 [INN:BAN]; Salinomycine [INN-French]; Salinomycinum [INN-Latin]; Salinomycin (Procoxacin); Salinomicina [INN-Spanish]; K 364; HSDB 7032; Procoxacin (TN); AHR 3096; EINECS 258-290-1; Salinomycin (INN); SCHEMBL36890; CHEMBL1208572; DTXSID4048486; GTPL11088; NSC757437; s2352; s8129; ZINC85540254; Salinomycin (from Streptomyces albus); CCG-208535; CS-1299; DB11544; NSC-757437; (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5?.3?]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid; BS-17023; E716; HY-15597; C15690; D08502; W-6068; Q411909; J-524236; SR-05000002207-3; Salinomycin, from Streptomyces albus, >=98% (HPLC); Salinomycin, Ready Made Solution, from Streptomyces albus, >=98% (HPLC)
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| Species Origin | Streptomyces albus ... | Click to Show/Hide | |||
| Streptomyces albus | |||||
| Disease | Colorectal cancer [ICD-11: 2B91] | Investigative | [1] | ||
| Structure |
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Click to Download Mol2D MOL |
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| ADMET Property |
Absporption
Caco-2 Permeability
-5.335
MDCK Permeability
-5.194
PAMPA
+++
HIA
- - -
Distribution
VDss
-0.075
PPB
83.2%
BBB
- - -
Metabolism
CYP1A2 inhibitor
- - -
CYP1A2 substrate
- - -
CYP2C19 inhibitor
- - -
CYP2C19 substrate
+++
CYP2C9 inhibitor
- - -
CYP2C9 substrate
- - -
CYP2D6 inhibitor
- - -
CYP2D6 substrate
- - -
CYP3A4 inhibitor
- - -
CYP3A4 substrate
-
CYP2B6 inhibitor
- - -
CYP2B6 substrate
- - -
CYP2C8 inhibitor
- - -
HLM Stability
++
Excretion
CLplasma
3.472
T1/2
2.62
Toxicity
DILI
-
Rat Oral Acute Toxicity
+
FDAMDD
- -
Respiratory
- -
Human Hepatotoxicity
+
Ototoxicity
+++
Drug-induced Nephrotoxicity
++
Drug-induced Neurotoxicity
- - -
Hematotoxicity
+
Genotoxicity
+
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++).
2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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| Click to Show/Hide the Molecular Information and External Link(s) of This Natural Product | |||||
| Formula |
C42H70O11
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| PubChem CID | |||||
| Canonical SMILES |
CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O
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| InChI |
1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1
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| InChIKey |
KQXDHUJYNAXLNZ-XQSDOZFQSA-N
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| CAS Number |
CAS 53003-10-4
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| Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally | ||||||
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| α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP | ||||||
| Gemcitabine | Solid tumour/cancer | Click to Show/Hide the Molecular Data of This Drug | ||||
| Augmenting Drug Sensitivity | Click to Show/Hide | |||||
| Representative Experiment Reporting the Effect of This Combination | [2] | |||||
| Detail(s) |
Combination Info
click to show the detail info of this combination
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| In-vitro Model | SW1990 | CVCL_1723 | Pancreatic adenocarcinoma | Homo sapiens | ||
| AsPC-1 | CVCL_0152 | Pancreatic ductal adenocarcinoma | Homo sapiens | |||
| In-vivo Model | SW1990 cells were injected subcutaneously into the right flank of nude mice using a 23-gauge needle at a 2*106 cells per mouse. | |||||
| Experimental
Result(s) |
Salinomycin combined with gemcitabine could eliminate the engraftment of human pancreatic cancer more effectively than the individual agents. | |||||
