(2S)-6-(2-chloroethyl)-2,5,7-trimethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3H-inden-1-one
PubChem CID: 101593493
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CCC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Illudalane sesquiterpenoids |
| Deep Smiles | ClCCccC)cccc6C))C=O)[C@]C5)C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1C(COC2CCCCO2)CC2CCCCC21 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-6-(2-chloroethyl)-2,5,7-trimethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3H-inden-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H29ClO7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2CC1COC1CCCCO1 |
| Inchi Key | JYCHXTVTDKYQOM-HPCBLLCTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | pteroside k |
| Esol Class | Soluble |
| Functional Groups | CCl, CO, CO[C@@H](C)OC, cC(C)=O |
| Compound Name | (2S)-6-(2-chloroethyl)-2,5,7-trimethyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3H-inden-1-one |
| Exact Mass | 428.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.16 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.9 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1CCCl)C)C(=O)[C@](C2)(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729