Rosmaquinone B
PubChem CID: 46883407
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| Compound Synonyms | rosmaquinone B, (1R,8S,9S,10S)-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo(7.5.2.01,10.02,7)hexadeca-2(7),5-diene-3,4,15-trione, (1R,8S,9S,10S)-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione, CHEMBL1082065, 864962-10-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC(C)C4(CCCCC34)C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CO[C@H]C=CC=O)C=O)C=C6)CC)C)))))[C@@][C@@H][C@@H]6OC5=O))))CC)C)CCC6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)C4(CCCCC34)C2C1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,8S,9S,10S)-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C13CCCCC1C(C2)OC3=O |
| Inchi Key | CEYZNONDZLXUNG-NYUBLWNDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | rosmaquinone b |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(C)=C(C)C(=O)C1=O, COC, COC(C)=O |
| Compound Name | Rosmaquinone B |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C(=O)C1=O)[C@@]34CCCC([C@@H]3[C@@H]([C@H]2OC)OC4=O)(C)C |
| 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 Rosmarinus Officinalis (Plant) Rel Props:Source_db:npass_chem_all