3'-Prenylrubranine
PubChem CID: 42607682
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| Compound Synonyms | 3'-Prenylrubranine, (E)-1-((1R,4S,13S)-9-hydroxy-1,5,5-trimethyl-10-(3-methylbut-2-enyl)-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-10-(3-methylbut-2-enyl)-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-3-phenylprop-2-en-1-one, LMPK12120500, 116133-67-6 |
|---|---|
| Ghose Rule | False |
| 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 | CC=CCccO)cC=O)/C=C/cccccc6)))))))))ccc6O[C@]C)CC[C@@H][C@@H]8C6))CO%10)C)C)))))))))))))))C |
| Heavy Atom Count | 34.0 |
| 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 | 833.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-1-[(1R,4S,13S)-9-hydroxy-1,5,5-trimethyl-10-(3-methylbut-2-enyl)-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 | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H34O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccc2c3c1OCC1CCC(CC31)O2 |
| Inchi Key | FYCUILMSDSLIGD-NLBJBFNFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3'-prenylrubranine, 3’-prenylrubranine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | 3'-Prenylrubranine |
| Exact Mass | 458.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.6 |
| Gi Absorption | False |
| 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/C30H34O4/c1-18(2)11-13-20-26(32)25(23(31)14-12-19-9-7-6-8-10-19)28-24-21-17-30(5,34-27(20)24)16-15-22(21)29(3,4)33-28/h6-12,14,21-22,32H,13,15-17H2,1-5H3/b14-12+/t21-,22-,30+/m0/s1 |
| Smiles | CC(=CCC1=C(C(=C2C3=C1O[C@@]4(CC[C@@H]([C@@H]3C4)C(O2)(C)C)C)C(=O)/C=C/C5=CC=CC=C5)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Reference:ISBN:9788172360818