Anisodamine
PubChem CID: 6918612
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| Compound Synonyms | anisodamine, 55869-99-3, Hyoscyamine, 6-hydroxy-, Anisodamine, (+/-)-, Raceanisodamine [WHO-DD], U5AC4ZPQ36, Raceanisodamine, 6.beta.-Hydroxyhyoscyamine, UNII-U5AC4ZPQ36, [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate, (-)-6.beta.-hydroxyhyoscyamine, 6-Hydroxyhyoscyamine, 01343Q8EL8, alpha-(Hydroxymethyl)benzeneacetic acid 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, 85760-60-7, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATE, Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-rel-, [(1S,3S,5S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate, 654-II, UNII-01343Q8EL8, OVR, ANISODAMINE [MART.], ANISODAMINE [WHO-DD], CHEMBL2165224, WTQYWNWRJNXDEG-RBZJEDDUSA-N, DTXSID301025872, GLXC-25555, HY-N0584, AKOS015955736, CCG-221772, CS-4549, DB11785, NCGC00485098-01, NCGC00485098-02, MS-24415, NS00069083, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-, (1R,3S,5R,6S)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, (.ALPHA.S)-REL-, Benzeneacetic acid, alpha-(hydroxymethyl)-, (1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, 6-hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (1R-(1-alpha,3-beta(S*),5-alpha,6-alpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CCC(C2)C1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OC[C@H]cccccc6))))))C=O)O[C@H]C[C@H]C[C@@H][C@@H]C7)N5C)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O42275, P81908, n.a., P0DTD1 |
| Iupac Name | [(1R,3S,5R,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO4 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTQYWNWRJNXDEG-RBZJEDDUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.4 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.882 |
| Synonyms | anisodamine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O |
| Compound Name | Anisodamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 305.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.1469369818181816 |
| Inchi | InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1 |
| Smiles | CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Luridus (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fagopyrum Tataricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rhamnus Davurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all