Pharmakon1600-01500655
PubChem CID: 6708463
Connections displayed (default: 10).
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| Compound Synonyms | aconitine, SR-05000002091, Spectrum_000207, Spectrum2_000637, Spectrum3_000269, Spectrum4_001636, Spectrum5_000451, BSPBio_001718, KBioGR_002071, KBioSS_000687, DivK1c_000122, SPECTRUM1500655, SPBio_000634, CHEMBL5493219, HMS500G04, KBio1_000122, KBio2_000687, KBio2_003255, KBio2_005823, KBio3_001218, NINDS_000122, HMS1921O17, HMS2092G12, Pharmakon1600-01500655, 302-27-2, CCG-38550, NSC759627, SDCCGMLS-0066576.P001, IDI1_000122, NCGC00179063-01, SBI-0051579.P003, AB00052145_02, SR-05000002091-1, SR-05000002091-2 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4R,5R,6S,7S,8R,9R,10R,13R,14R,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C34H47NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFSBVAOIAHNAPC-NVPFWRPTSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.999 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.246 |
| Compound Name | Pharmakon1600-01500655 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 645.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 645.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3905469391304375 |
| Inchi | InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21?,22?,23+,24+,25?,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](CC([C@]34[C@H]1[C@H]([C@@H](C23)OC)[C@]5([C@H]([C@@H]([C@]6(CC4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC |
| 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