(3R,4S,4aR)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID: 5319128
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,4aR)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Is Pains | False |
| Molecular Formula | C14H13NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYDLFVZOIDOGSO-HIRWBNPYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (3R,4S,4aR)-2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 291.074 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 291.074 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 291.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0067343714285717 |
| Inchi | InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8?,11-,12-,13+/m1/s1 |
| Smiles | C1OC2=C(O1)C=C3C(=C2)C4=CC([C@H]([C@H]([C@@H]4NC3=O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients