Beyerene
PubChem CID: 107412
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| Compound Synonyms | beyer-15-ene, ent-beyerene, (+)-15-Beyerene, Beyerene, 3564-54-3, Ent-beyer-15-ene, 17-Norkaur-15-ene, 13-methyl-, (8beta,13beta)-, DTXSID10957031, CHEBI:229601, LMPR0104140001, C22911 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Np Classifier Class | Beyerane diterpenoids, Norkaurane diterpenoids |
| Deep Smiles | C[C@]CC[C@@H][C@]C6)C=C7))CC[C@H][C@@]6C)CCCC6C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CCC21)C3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,9R,10S,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=CC23CCC4CCCCC4C2CCC1C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXMKKDDGINQVBE-LHDHZVESSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9 |
| Logs | -5.86 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.727 |
| Synonyms | 15-beyerene, beyerene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC |
| Compound Name | Beyerene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.2732512 |
| Inchi | InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@@]4(CCCC([C@H]4CC[C@@]3(C1)C=C2)(C)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Abies Nephrolepis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1461 - 2. Outgoing r'ship
FOUND_INto/from Acacia Cambagei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Anaphalis Contorta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700054 - 4. Outgoing r'ship
FOUND_INto/from Araucaria Cunninghamii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698964 - 5. Outgoing r'ship
FOUND_INto/from Arnica Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aster Alpinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Athanasia Dregeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Baccharis Solieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Berberis Crataegina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Calceolaria Thyrsiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Calophyllum Thwaitesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Crataegus Pontica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Echinocystis Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Felicia Amelloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Haemanthus Toxicarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Helenium Quadridentatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699504 - 19. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Melaleuca Decora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Paramignya Griffithii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Phlomoides Medicinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1396927 - 24. Outgoing r'ship
FOUND_INto/from Podocarpus Montanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Pteris Inaequalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Senecio Polyodon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698189 - 31. Outgoing r'ship
FOUND_INto/from Thuja Plicata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884774