Belladonnine
PubChem CID: 442995
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| Compound Synonyms | Belladonnine, bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate, 510-25-8, CHEBI:3006, AKOS040734815, NS00094394, Q25099886 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1CCC(C(C)CC2CC3CCC(C3)C2)(C2CCCCC2)C2CCCCC12 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | CNCCCC5CCC7)OC=O)[C@H]CC[C@]cc6cccc6))))))C=O)OCCCCCCC7)N5C))))))))))cccccc6 |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1CCC(C2CCCCC2)(C(O)OC2CC3CCC(C2)N3)C2CCCCC12 |
| Classyfire Subclass | Naphthalenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H42N2O4 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)C1CCC(C(=O)OC2CC3CCC(C2)N3)(c2ccccc2)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GERIGMSHTUAXSI-KZYONXTKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.392 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.532 |
| Synonyms | belladonnine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | Belladonnine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.725964000000001 |
| Inchi | InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1 |
| Smiles | CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C |
| Nring | 7.0 |
| 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 Atropa Acuminata (Plant) Rel Props:Reference:ISBN:9788172360481 - 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 Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Orobanche Aegyptiaca (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Orobanche Ramosa (Plant) Rel Props:Reference:ISBN:9788185042084