N-[(2R,3R,4R,5S,6R)-2-[[(1R,2R,3S,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID: 162901387
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | N-[(2R,3R,4R,5S,6R)-2-[[(1R,2R,3S,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | -3.4 |
| Molecular Formula | C22H28N2O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKEDMBZVTNWHFA-FOMFKUNXSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -0.361 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.435 |
| Compound Name | N-[(2R,3R,4R,5S,6R)-2-[[(1R,2R,3S,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.164 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0307349333333344 |
| Inchi | InChI=1S/C22H28N2O12/c1-6(26)23-14-17(29)15(27)11(4-25)35-22(14)36-20-12-7-2-9-10(34-5-33-9)3-8(7)21(32)24-13(12)16(28)18(30)19(20)31/h2-3,11-20,22,25,27-31H,4-5H2,1H3,(H,23,26)(H,24,32)/t11-,12-,13-,14-,15-,16+,17-,18+,19-,20-,22+/m1/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]3[C@H]([C@@H]([C@@H]([C@H]2O)O)O)NC(=O)C4=CC5=C(C=C34)OCO5)CO)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients