Mutatoxanthin
PubChem CID: 5376325
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| Compound Synonyms | Mutatoxanthin, 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol, (8R)-Mutatoxanthin, SCHEMBL2958237, IFYMEZNJCAQUME-OMSIYMKDSA-N, 2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1,5,10,14-tetramethyl-1,3,5,7,9,11,13,15-hexadecaoctaenyl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C(CCCCCCCCC1CC2CCCCC2C1)CCCCCCCC1CCCCC1 |
| Np Classifier Class | Carotenoids (C40, β-β) |
| Deep Smiles | C/C=CC=CC=CC=CC=CCC=CCO5)C)CCCC6C)C)))O)))))))/C)))))/C))))))/C=C/C=C/C=C/C=CC)CCCC6C)C)))O)))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C(CCCCCCCCC1CC2CCCCC2O1)CCCCCCCC1CCCCC1 |
| Classyfire Subclass | Tetraterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H56O3 |
| Scaffold Graph Node Bond Level | C(C=CC=CC=CC=CC1C=C2CCCCC2O1)=CC=CC=CC=CC1=CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFYMEZNJCAQUME-OMSIYMKDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -5.084 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.718 |
| Synonyms | mutatoxanthin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)C, CC=C(C)C, CO, COC |
| Compound Name | Mutatoxanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 8.0 |
| Lipinski Rule Of 5 | False |
| Esol | -9.147087000000003 |
| Inchi | InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+ |
| Smiles | CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CC(CC3(O2)C)O)(C)C)/C)/C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 8.0 |
| Egan Rule | False |
| Np Classifier Superclass | Carotenoids (C40) |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Reference:ISBN:9780896038776 - 2. Outgoing r'ship
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FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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