[(2R,4aR,5S,8aR)-1,1,4a,6-tetramethyl-8-oxo-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] acetate
PubChem CID: 125040263
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCC3CCC(C)C4CCCCC34)CC2C1 |
| Np Classifier Class | Drimane sesquiterpenoids, Simple coumarins |
| Deep Smiles | CC=O)O[C@@H]CC[C@][C@H]C6C)C))C=O)C=C[C@@H]6COcccccc6)oc=O)cc6))))))))))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OCC3CCC(O)C4CCCCC34)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 854.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,4aR,5S,8aR)-1,1,4a,6-tetramethyl-8-oxo-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(COc2ccc3ccc(=O)oc3c2)C2CCCCC12 |
| Inchi Key | TXEAVXYHQMQTHQ-KHONARIJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ferocolicin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, c=O, cOC, coc |
| Compound Name | [(2R,4aR,5S,8aR)-1,1,4a,6-tetramethyl-8-oxo-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] acetate |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| 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/C26H30O6/c1-15-12-20(28)24-25(3,4)22(31-16(2)27)10-11-26(24,5)19(15)14-30-18-8-6-17-7-9-23(29)32-21(17)13-18/h6-9,12-13,19,22,24H,10-11,14H2,1-5H3/t19-,22+,24-,26+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@@]([C@H]1COC3=CC4=C(C=C3)C=CC(=O)O4)(CC[C@H](C2(C)C)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins, Sesquiterpenoids |
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FOUND_INto/from Ferula Foetida (Plant) Rel Props:Reference:ISBN:9788190648912