(1R,2S,3R,4R,4aS,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID: 6713165
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| Compound Synonyms | NCIMech_000573 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,3R,4R,4aS,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C14H15NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VREZDOWOLGNDPW-HPORCNTFSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.681 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.888 |
| Compound Name | (1R,2S,3R,4R,4aS,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.08 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 325.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1236360782608699 |
| Inchi | InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7+,8-,10-,11+,12-/m1/s1 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@@H]([C@H]([C@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients