Moellendorffiline
PubChem CID: 128785
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| Compound Synonyms | Moellendorffiline, Moelledorffilin, 105099-87-4, 4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione, Difuro(2,3-h:2',3'-h')cyclobuta(1,2-c:4,3-c')bis(1)benzopyran-5,6-dione, 5a,5b,12b,12c-tetrahydro-11,12,13,14-tetramethoxy-, (5aalpha,5balpha,12balpha,12calpha)-, 4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo(13.11.0.02,14.03,11.06,10.018,26.019,23)hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione, DTXSID20909329, FEA09987, AKOS040736400, 11,12,13,14-Tetramethoxy-5a,5b,12b,12c-tetrahydrobisfuro[3',2':3,4]benzo[1,2-e:1,2-e']cyclobuta[1,2-c:4,3-c']dipyran-5,6-dione, 4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.0(2),(1)?.0(3),(1)(1).0?,(1)?.0(1)?,(2)?.0(1)?,(2)(3)]hexacosa-3,5,8,10,18,20,23,25-octaene-13,16-dione |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,24,25-tetramethoxy-7,12,17,22-tetraoxaheptacyclo[13.11.0.02,14.03,11.06,10.018,26.019,23]hexacosa-3(11),4,6(10),8,18(26),19(23),20,24-octaene-13,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C26H20O10 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRROJPIKHKKOOJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.819 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.529 |
| Compound Name | Moellendorffiline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.002503200000002 |
| Inchi | InChI=1S/C26H20O10/c1-29-21-15-11-12-14(13(11)25(27)35-17(15)9-5-7-33-19(9)23(21)31-3)26(28)36-18-10-6-8-34-20(10)24(32-4)22(30-2)16(12)18/h5-8,11-14H,1-4H3 |
| Smiles | COC1=C(C2=C(C=CO2)C3=C1C4C5C(C4C(=O)O3)C(=O)OC6=C5C(=C(C7=C6C=CO7)OC)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitragyna Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Govanianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Kawakamii (Plant) Rel Props:Source_db:cmaup_ingredients