Aconitin
PubChem CID: 24832676
Connections displayed (default: 10).
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| Compound Synonyms | aconitine, Aconitinum, Aconitin, NSC-56464, NSC-759627, X8YN71D5WC, 302-27-2, Aconitysat, Aconitine [USP], UNII-X8YN71D5WC, DTXSID4046319, DTXCID401476012, Aconitin cristallisat [German], NCGC00163146-01, CAS-302-27-2, EINECS 206-121-7, NSC 56464, Aconitine (Crystalline), ACONITINE [MI], ACONITINUM [HPUS], CHEMBL5314360, Tox21_112015, BDBM50633983, (1.ALPHA.,3.ALPHA.,6.ALPHA.,14.ALPHA,15.ALPHA.,16.BETA.)-20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITANE-3,8,13,14,15-PENTOL 8-ACETATE 14-BENZOATE, (1.ALPHA.,3.ALPHA.,6.ALPHA.,14.ALPHA.,15.ALPHA.,16.BETA.)-20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITANE-3,8,13,14,15-PENTOL 8-ACETATE 14-BENZOATE, Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)- |
|---|---|
| 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 | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,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-NPVHKAFCSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.619 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.514 |
| Compound Name | Aconitin |
| 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 | -3.396796539130437 |
| 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](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)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