Beiwutine
PubChem CID: 6426872
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Beiwutine, 10-Hydroxymesaconitine, GPTAWZLFSGYZGC-AXVNPHCYSA-N |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,6S,7S,8S,9R,13R,14R,16S,18R)-8-acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C33H45NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPTAWZLFSGYZGC-AXVNPHCYSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.438 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.826 |
| Compound Name | Beiwutine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 647.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 647.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 647.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.567873339130436 |
| Inchi | InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22?,23?,24?,25+,26?,27+,29+,30?,31?,32-,33+/m1/s1 |
| Smiles | CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)C6(C1C(C(C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients