Nisin
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Basic Info
| FADB-China ID | C0099 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Nisin |
| Molecular Chinese Name | 乳酸链球菌肽 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 16133235 |
| Formula | C143H230N42O37S7 |
| IUPAC Name | 6-amino-2-[2-[[2-[[2-[[2-[[2-[[7-[[6-amino-2-[[2-[[4-amino-2-[[21-[[6-amino-2-[[3-[[15-[2-[(2-amino-3-methylpentanoyl)amino]but-2-enoylamino]-12-butan-2-yl-9-methylidene-6-(2-methylpropyl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carbonyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoyl]amino]-15,22-dimethyl-12-(2-methylpropyl)-9-(2-methylsulfanylethyl)-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-14-(1H-imidazol-5-ylmethyl)-4,8,20-trimethyl-3,6,12,15,21-pentaoxo-9,19-dithia-2,5,13,16,22-pentazabicyclo[9.9.2]docosane-17-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]prop-2-enoylamino]hexanoic acid |
| InChI Key | NVNLLIYOARQCIX-UHFFFAOYSA-N |
| InChI | InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222) |
| Canonical SMILES | CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)C(=CC)NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)NC4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC7=CN=CN7)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C |
| Isomeric SMILES | CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)C(=CC)NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)NC4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC7=CN=CN7)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(=O)O)CC8=CN=CN8)C)C)C)CC(C)C |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Nisin from Lactococcus lactis
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 3354.1 |
| Hydrogen Bond Donor Count | 41 |
| Hydrogen Bond Acceptor Count | 50 |
| Rotatable Bond Count | 67 |
| Complexity | 7840 |
| Monoisotopic Mass | 3351.5452047 |
| Exact Mass | 3352.5485596 |
| XLogP | -6.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 229 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 35 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9872 |
| Human Intestinal Absorption | HIA+ | 0.5744 |
| Caco-2 Permeability | Caco2- | 0.7487 |
| P-glycoprotein Substrate | Substrate | 0.9061 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8055 |
| Non-inhibitor | 0.9690 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9460 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4450 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8077 |
| CYP450 2D6 Substrate | Non-substrate | 0.8144 |
| CYP450 3A4 Substrate | Substrate | 0.5519 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7967 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7933 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7832 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8900 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9610 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9812 |
| Non-inhibitor | 0.6741 | |
| AMES Toxicity | Non AMES toxic | 0.6580 |
| Carcinogens | Non-carcinogens | 0.9101 |
| Fish Toxicity | High FHMT | 0.9951 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9640 |
| Honey Bee Toxicity | Low HBT | 0.6417 |
| Biodegradation | Not ready biodegradable | 0.9512 |
| Acute Oral Toxicity | III | 0.5896 |
| Carcinogenicity (Three-class) | Non-required | 0.5414 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -2.9335 | LogS |
| Caco-2 Permeability | -0.1596 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7494 | LD50, mol/kg |
| Fish Toxicity | 1.4535 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4621 | pIGC50, ug/L |
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