CID 46926108
PubChem CID: 46926108
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHLOROPHYLL B |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCC(CC4CCC(CC5CCC(C5)CC5CC1C2C5)C4)C3 |
| Deep Smiles | COC=O)[C@@H]/C=C/N=C[C@H][C@@H]/5CCC=O)OC/C=C/CCC[C@@H]CCC[C@@H]CCCCC)C)))))C)))))C)))))C)))))))))C))/C=c[n-]/c=CC=N/C=Cc[n-]c%16cC%19=O))c5C)))))))/C=C5C=O)))CC)))))))/cc5C))C=C.[Mg+2] |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Tetrapyrroles and derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCC(CC4CCC(CC5CCC(CC6CC1C2N6)N5)N4)N3 |
| Classyfire Subclass | Chlorins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | magnesium, methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H70MgN4O6 |
| Scaffold Graph Node Bond Level | O=C1Cc2c3nc(cc4ccc(cc5nc(cc6cc1c2[n-]6)C=C5)[n-]4)CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSMUHPMZFPKNMZ-VBYMZDBQSA-M |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5272727272727272 |
| Logs | -5.499 |
| Rotatable Bond Count | 23.0 |
| Logd | 8.319 |
| Synonyms | chlorophyll b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O, [Mg+2], cC(C)=C(c)C=O, cC(C)=O, cC=C, c[n-]c, cnc |
| Compound Name | CID 46926108 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.515 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.515 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 907.5 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42, /h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62), /q-1, +2/p-1/b34-25+, /t32-,33-,36+,40+,51-, /m1./s1 |
| Smiles | CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H](C4=O)C(=O)OC)C)C=O.[Mg+2] |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8954166 - 4. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Porophyllum Ruderale (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Reference:ISBN:9780896038776