Phenpanstatin
PubChem CID: 10502697
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| Compound Synonyms | phenpanstatin, [(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] benzoate, ((1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-(1,3)dioxolo(4,5-j)phenanthridin-1-yl) benzoate, CHEMBL515014 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C21H19NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJJSHXTUGRWWMI-QUVFKJLXSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.704 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.912 |
| Compound Name | Phenpanstatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.106 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 429.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9938138129032263 |
| Inchi | InChI=1S/C21H19NO9/c23-14-12-9(6-10-18(14)30-7-29-10)11-13(22-20(12)27)15(24)16(25)17(26)19(11)31-21(28)8-4-2-1-3-5-8/h1-6,11,13,15-17,19,23-26H,7H2,(H,22,27)/t11-,13-,15+,16+,17-,19-/m1/s1 |
| Smiles | C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4OC(=O)C5=CC=CC=C5)O)O)O)NC3=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllidaceae (Plant) Rel Props:Source_db:cmaup_ingredients