Bauerenol
PubChem CID: 111220
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| Compound Synonyms | Bauerenol, 6466-94-0, Baurenol, D:C-Friedours-7-en-3-ol, (3beta)-, (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol, (-)-bauerenol, Baurenol (Ilexol), EINECS 229-283-0, NSC 147745, D:C-Friedours-7-en-3beta-ol, SCHEMBL3176610, AKOS040745596, (3S,4aR,6bS,8aR,11R,12S,12aR,12bS,14aR,14bR)-4,4,6b,8a,11,12,12b,14b-Octamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydro-3-picenol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Bauerane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))[C@]6CC%10))C))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZVDWGXUGGUMCE-JVHXOXOBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.878 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.199 |
| Synonyms | bauerenol, baurenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Bauerenol |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.162019800000001 |
| Inchi | InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CC[C@@H](C5(C)C)O)C)C)C |
| Nring | 5.0 |
| 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 Acronychia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adansonia Digitata (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Adiantum Caudatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ardisia Odontophylla (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Ardisia Solanacea (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Bryum Rutilans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Diospyros Discolor (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Diospyros Ebenum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Diospyros Melanoxylon (Plant) Rel Props:Reference:ISBN:9788172361150 - 13. Outgoing r'ship
FOUND_INto/from Diospyros Sylvatica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 14. Outgoing r'ship
FOUND_INto/from Ehretia Laevis (Plant) Rel Props:Reference:ISBN:9788185042114 - 15. Outgoing r'ship
FOUND_INto/from Ehretia Microphylla (Plant) Rel Props:Reference:ISBN:9788185042145 - 16. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042138 - 17. Outgoing r'ship
FOUND_INto/from Hedysarum Multijugum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Helicteres Isora (Plant) Rel Props:Reference:ISBN:9770972795006 - 19. Outgoing r'ship
FOUND_INto/from Ilex Aquifolium (Plant) Rel Props:Reference:ISBN:9788185042084 - 20. Outgoing r'ship
FOUND_INto/from Kleinhovia Hospita (Plant) Rel Props:Reference:ISBN:9789327275590 - 21. Outgoing r'ship
FOUND_INto/from Limonium Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Moringa Oleifera (Plant) Rel Props:Reference:ISBN:9770972795006 - 23. Outgoing r'ship
FOUND_INto/from Phlomis Regelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Psychotria Adenophylla (Plant) Rel Props:Reference:ISBN:9788185042138 - 25. Outgoing r'ship
FOUND_INto/from Pterospermum Acerifolium (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042138 - 26. Outgoing r'ship
FOUND_INto/from Pterospermum Canescens (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 27. Outgoing r'ship
FOUND_INto/from Pterospermum Lanceifolium (Plant) Rel Props:Reference:ISBN:9788185042138 - 28. Outgoing r'ship
FOUND_INto/from Pterospermum Semisagittatum (Plant) Rel Props:Reference:ISBN:9788185042138 - 29. Outgoing r'ship
FOUND_INto/from Pterospermum Suberifolium (Plant) Rel Props:Reference:ISBN:9788185042138 - 30. Outgoing r'ship
FOUND_INto/from Pterospermum Xylocarpum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138 - 31. Outgoing r'ship
FOUND_INto/from Rotula Aquatica (Plant) Rel Props:Reference:ISBN:9788185042053 - 32. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Suregada Lanceolata (Plant) Rel Props:Reference:ISBN:9770972795006 - 35. Outgoing r'ship
FOUND_INto/from Suregada Multiflora (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042084 - 36. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all