Campanuline
PubChem CID: 14105810
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12C3 |
| Np Classifier Class | Friedelane triterpenoids, Glutinane triterpenoids |
| Deep Smiles | CCC)CC[C@][C@@H]C6)[C@]C)CC[C@@][C@@H][C@]6CC%10))C))CC[C@@H][C@]6CC[C@H]O5)C6C)C))))))))))C))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12O3 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5S,6R,11R,14R,15R,18S,20S)-2,5,8,8,11,14,19,19-octamethyl-23-oxahexacyclo[18.2.1.01,18.02,15.05,14.06,11]tricosane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C1CCC1CC3CCC12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSXPPAGQQYHJFU-UUMPUPCCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -1.845 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.972 |
| Synonyms | campanulin |
| Esol Class | Poorly soluble |
| Functional Groups | COC |
| Compound Name | Campanuline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.565219800000001 |
| Inchi | InChI=1S/C30H50O/c1-24(2)13-14-26(5)15-16-27(6)21-10-9-20-25(3,4)23-11-12-30(20,31-23)29(21,8)18-17-28(27,7)22(26)19-24/h20-23H,9-19H2,1-8H3/t20-,21+,22+,23-,26+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@H]4CC[C@@H]5[C@@]6([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O6)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Arboreum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Barbatum (Plant) Rel Props:Reference:ISBN:9780387706375 - 5. Outgoing r'ship
FOUND_INto/from Rhododendron Campanulatum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Rhododendron Cinnabarinum (Plant) Rel Props:Reference:ISBN:9780387706375 - 7. Outgoing r'ship
FOUND_INto/from Rhododendron Falconeri (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Rhododendron Grande (Plant) Rel Props:Reference:ISBN:9788185042053 - 9. Outgoing r'ship
FOUND_INto/from Rhododendron Hodgsonii (Plant) Rel Props:Reference:ISBN:9788185042084 - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Vaccinioides (Plant) Rel Props:Reference:ISBN:9788185042053