(1R,5R,6S,8S,9S,12S,13S)-3-amino-5,8,12,13-tetrahydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one
PubChem CID: 10860951
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,5R,6S,8S,9S,12S,13S)-3-amino-5,8,12,13-tetrahydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.6 |
| Molecular Formula | C11H17N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYZDMEGVRYTGTF-IWVBRRTNSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -1.177 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.613 |
| Compound Name | (1R,5R,6S,8S,9S,12S,13S)-3-amino-5,8,12,13-tetrahydroxy-8-methyl-10-oxa-2,4-diazatricyclo[7.3.1.01,6]tridec-3-en-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.112 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 287.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.24371359999999997 |
| Inchi | InChI=1S/C11H17N3O6/c1-10(19)2-3-7(17)13-9(12)14-11(3)4(15)6(10)20-8(18)5(11)16/h3-7,15-17,19H,2H2,1H3,(H3,12,13,14)/t3-,4-,5-,6+,7-,10+,11-/m1/s1 |
| Smiles | C[C@@]1(C[C@@H]2[C@H](N=C(N[C@@]23[C@@H]([C@@H]1OC(=O)[C@H]3O)O)N)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tadehagi Triquetrum (Plant) Rel Props:Source_db:cmaup_ingredients