Rubranine
PubChem CID: 42607681
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| Compound Synonyms | Rubranine, (E)-1-((1R,4S,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo(9.3.1.04,13.07,12)pentadeca-7,9,11-trien-8-yl)-3-phenylprop-2-en-1-one, (E)-1-[(1R,4S,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-one, LMPK12120499, 31759-29-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCC2CC3CCC4CCC1C2C4C3 |
| Np Classifier Class | Chalcones |
| Deep Smiles | O=CccO)cccc6OCC)C)[C@@H][C@@H]6C[C@@]O%10)C)CC6))))))))))))))/C=C/cccccc6 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCC2OC3CCC4COC1C2C4C3 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-1-[(1R,4S,13S)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c3c1OCC1CCC(CC31)O2 |
| Inchi Key | JBBGZRUAGCHOGS-PLZINWHGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | rubranine |
| Esol Class | Moderately soluble |
| Functional Groups | c/C=C/C(c)=O, cO, cOC |
| Compound Name | Rubranine |
| Exact Mass | 390.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H26O4/c1-24(2)17-11-12-25(3)14-16(17)21-20(28-25)13-19(27)22(23(21)29-24)18(26)10-9-15-7-5-4-6-8-15/h4-10,13,16-17,27H,11-12,14H2,1-3H3/b10-9+/t16-,17-,25+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@H](C1)C4=C(O2)C=C(C(=C4OC3(C)C)C(=O)/C=C/C5=CC=CC=C5)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Boesenbergia Rotunda (Plant) Rel Props:Reference:ISBN:9788185042084