(2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID: 3000372
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| Compound Synonyms | cis-Dihydronarciclasine, CHEMBL463048, SCHEMBL14732744 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C14H15NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBTGHBALOCEVOR-GUHAZCHASA-N |
| Fcsp3 | 0.5 |
| Logs | -1.109 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.008 |
| Compound Name | (2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 309.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.085 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 309.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.650616981818182 |
| Inchi | InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)/t5-,6-,9+,10+,12-/m0/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all