Totarol methyl ether
PubChem CID: 6708604
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| Compound Synonyms | KBio1_001247, SpecPlus_000207, cis-Totarol, methyl ether, TOTAROL METHYL ETHER, DivK1c_006303, DORDKDUSCNWFPJ-BDPMCISCSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Totarane diterpenoids |
| Deep Smiles | COcccccc6CC)C)))CCC[C@]6C)CCCC6C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Inchi Key | DORDKDUSCNWFPJ-BDPMCISCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | totarol,methyl ether |
| Esol Class | Poorly soluble |
| Functional Groups | cOC |
| Compound Name | Totarol methyl ether |
| Exact Mass | 300.245 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.245 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 300.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O/c1-14(2)19-15-8-11-18-20(3,4)12-7-13-21(18,5)16(15)9-10-17(19)22-6/h9-10,14,18H,7-8,11-13H2,1-6H3/t18?,21-/m1/s1 |
| Smiles | CC(C)C1=C(C=CC2=C1CCC3[C@@]2(CCCC3(C)C)C)OC |
| 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 Cupressus Sempervirens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1226964