4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
PubChem CID: 225688
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| Compound Synonyms | .alpha.-Amyrin, .alpha.-Amyrine, 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol, Urs-12-en-3-ol, (3.beta.)-, Urs-12-en-3.beta.-ol, .alpha.-Amyrenol, Urs-12-en-3-ol, 3-Epi-?-amyrin, Urs-12-en-3-ol #, DTXSID30871801, FSLPMRQHCOLESF-UHFFFAOYSA-N, FAA93748, NSC114787, SMP2_000308, A834570 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Description | Epi-alpha-amyrin, also known as epi-α-amyrin, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Epi-alpha-amyrin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Epi-alpha-amyrin can be found in herbs and spices, pomes, and rosemary, which makes epi-alpha-amyrin a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 9.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FSLPMRQHCOLESF-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.357 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.667 |
| Synonyms | a-Amyrin, Α-amyrin, Epi-a-amyrin, Epi-α-amyrin |
| Compound Name | 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -8.162019800000001 |
| Inchi | InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3 |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Artemisia Roxbugiana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Bryophyllum Pinnatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Canarium Album (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Cassia Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Juniperus Communis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients