4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
PubChem CID: 610148
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| Compound Synonyms | taraxasterin, 1059-14-9, 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol, Pyrethrol, a-Anthesterin, a-Lactucerol, Inusterol A, XWMMEBCFHUKHEX-UHFFFAOYSA-N, Urs-20(30)-en-3-ol #, BCP31649 |
|---|---|
| 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 | CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | C=CCCCCC6C))CCCCCC6CC%10))C))C)CCCC6C)CCCC6C)C))O))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of dandelion roots (Taraxacum officinale), Roman chamomile flowers (Anthemis nobilis) and many other plants. Taraxasterol is found in many foods, some of which are soy bean, chicory, evening primrose, and common grape. |
| Scaffold Graph Node Level | CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1 |
| Inchi Key | XWMMEBCFHUKHEX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | a-Anthesterin, a-Lactucerol, Inusterol A, Pyrethrol, Saussurol, Taraxasterin, Taraxasterol, Inusterol a, saussurol |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | 4,4,6a,6b,8a,12,14b-Heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| 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/h20-25,31H,1,9-18H2,2-8H3 |
| Smiles | CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anthemis Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cichorium Endivia (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lactuca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Oenothera Biennis (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Saussurea Simpsoniana (Plant) Rel Props:Reference:ISBN:9788185042084 - 13. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:fooddb_chem_all - 15. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all