Cerin
PubChem CID: 21596125
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CERIN, Ozocerite, Ozokerite, Waxes, ceresin, Waxes, ozocerite, (2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one, UNII-Q1LS2UJO3A, Q1LS2UJO3A, SCHEMBL168229, CHEMBL450831, DSEKYWAQQVUQTP-XEWMWGOFSA-N, EINECS 232-290-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | O[C@@H]C[C@@H][C@][C@H]C6=O))C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSEKYWAQQVUQTP-XEWMWGOFSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.246 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.607 |
| Synonyms | cerin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Cerin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| 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 | -8.4124136 |
| Inchi | InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@H]1C(=O)[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C)O |
| 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 Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Putranjiva Roxburghii (Plant) Rel Props:Reference:ISBN:9770972795006 - 10. Outgoing r'ship
FOUND_INto/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all