(2S,3S,4R,5R)-2-[(S)-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]-hydroxymethyl]oxane-2,3,4,5-tetrol
PubChem CID: 162899046
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3S,4R,5R)-2-[(S)-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]-hydroxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C27H29NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPRRWHFNRAGIDG-MSSQBKHLSA-N |
| Fcsp3 | 0.4074074074074074 |
| Logs | -3.87 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.964 |
| Compound Name | (2S,3S,4R,5R)-2-[(S)-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]-hydroxymethyl]oxane-2,3,4,5-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 527.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 527.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.970940147368423 |
| Inchi | InChI=1S/C27H29NO10/c1-28-21-14(5-4-12-8-18-19(9-15(12)21)37-11-36-18)13-6-7-17(34-2)24(35-3)20(13)22(28)25(31)27(33)26(32)23(30)16(29)10-38-27/h4-9,16,22-23,25-26,29-33H,10-11H2,1-3H3/t16-,22+,23-,25+,26+,27+/m1/s1 |
| Smiles | CN1[C@@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)[C@@H]([C@]6([C@H]([C@@H]([C@@H](CO6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colysis Pothifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Plumbaginifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pueraria Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients