Rosmaricine
PubChem CID: 330877
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| Compound Synonyms | Rosmaricine, 8-amino-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one, 3650-11-1, NSC320539, CHEBI:174658, NSC-320539, 8-amino-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6-trien-15-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3C13CCCCC23 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | O=COCCC5CCCC6C)C)))))ccC6N))cccc6O))O))CC)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from rosemary (Rosmarinus officinalis) using NH3 during extraction. Rosmaricine is found in herbs and spices and rosemary. |
| Scaffold Graph Node Level | OC1OC2CC3CCCCC3C13CCCCC23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-amino-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H27NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2Cc3ccccc3C13CCCCC23 |
| Inchi Key | NFXKGLBUURRKEA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | Rosmaricine, Rosmaricine hydrochloride, rosmaricine |
| Esol Class | Moderately soluble |
| Functional Groups | CN, COC(C)=O, cO |
| Compound Name | Rosmaricine |
| Kingdom | Organic compounds |
| Exact Mass | 345.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 345.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H27NO4/c1-9(2)10-8-11-12(15(23)14(10)22)20-7-5-6-19(3,4)17(20)16(13(11)21)25-18(20)24/h8-9,13,16-17,22-23H,5-7,21H2,1-4H3 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)N)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Diterpene lactones |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all