Gnidimacrin
PubChem CID: 3085204
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| Compound Synonyms | Gnidimacrin, 60796-70-5, [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-12-Benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate, CHEMBL4786738, [benzoyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl]methyl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CC2CC34CCCCCCCCC5CC(CC(C)C6CCCCC6)C6CC7CC7C(C2C3)C1(C4)C56)C1CCCCC1 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | OC[C@]O[C@H]3[C@H][C@H]O[C@]O[C@]6[C@H][C@@][C@@H]%12O))O)[C@@H]OC=O)cccccc6))))))))[C@H][C@@H]5[C@H]C)CCCCCC[C@H]%16O))))))))))C)))))[C@@H]C[C@@]8O7)C=C)C))))COC=O)cccccc6 |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1CC2OC34CCCCCCCCC5CC(OC(O)C6CCCCC6)C6CC7OC7C(C2O3)C1(O4)C56)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-12-benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H54O12 |
| Scaffold Graph Node Bond Level | O=C(OCC1CC2OC34CCCCCCCCC5CC(OC(=O)c6ccccc6)C6CC7OC7C(C2O3)C1(O4)C56)c1ccccc1 |
| Inchi Key | SSXCVTWCXHGTLK-VFZTWJSWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | gnidimacrin |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO, CO[C@]1(C)OCCO1, C[C@]1(C)O[C@H]1C, cC(=O)OC |
| Compound Name | Gnidimacrin |
| Exact Mass | 774.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 774.362 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 774.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44-/m1/s1 |
| Smiles | C[C@@H]1CCCCCC[C@H]([C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/7656781 - 2. Outgoing r'ship
FOUND_INto/from Wikstroemia Canescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Wikstroemia Chamaedaphne (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Wikstroemia Indica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Wikstroemia Lanceolata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Wikstroemia Monticola (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Wikstroemia Retusa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Wikstroemia Sikokiana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Wikstroemia Viridiflora (Plant) Rel Props:Reference: