2-[(1R)-1,2-dihydroxy-1-[(2S)-oxiran-2-yl]ethyl]-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-7,12-dione
PubChem CID: 162886200
Connections displayed (default: 10).
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| Topological Polar Surface Area | 117.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R)-1,2-dihydroxy-1-[(2S)-oxiran-2-yl]ethyl]-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-7,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPPHVVALVZAFOV-AOMKIAJQSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.275 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.908 |
| Compound Name | 2-[(1R)-1,2-dihydroxy-1-[(2S)-oxiran-2-yl]ethyl]-11-hydroxy-5-methyl-4H-naphtho[2,3-h]chromene-7,12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5399566965517253 |
| Inchi | InChI=1S/C22H18O7/c1-10-7-13-18(20(26)17-12(19(13)25)3-2-4-14(17)24)21-11(10)5-6-15(29-21)22(27,9-23)16-8-28-16/h2-4,6-7,16,23-24,27H,5,8-9H2,1H3/t16-,22-/m0/s1 |
| Smiles | CC1=CC2=C(C3=C1CC=C(O3)[C@@](CO)([C@@H]4CO4)O)C(=O)C5=C(C2=O)C=CC=C5O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leontice Smirnowii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Perennis (Plant) Rel Props:Source_db:cmaup_ingredients