Amyrin,beta
PubChem CID: 225687
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| Compound Synonyms | NSC15308, AMYRIN,BETA, .alpha.-Amyrenol, mixt. with .beta.-amyrenol, .alpha.(and .beta.)-Amyrin, .alpha.(and .beta.)-Amyrenol, NSC-15308, .alpha.-Amyrin, mixt. with .beta.-amyrin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oleanane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | OCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C)))))))))C)))))C.CCCCCCC6C))C=CCCCC6CC%10))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Prenol lipids |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol, 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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C60H100O2 |
| Inchi Key | KLPLVBZXFRYHBV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | amyrin,beta |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Amyrin,beta |
| Exact Mass | 852.772 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 852.772 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 853.4 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/2C30H50O/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, 1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3, 9,21-24,31H,10-19H2,1-8H3 |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C.CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C |
| 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 Fernandoa Adenophylla (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Cannabinus (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Inula Grantioides (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788185042138