[(3R,4S,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID: 23649711
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(C1CCCCC1)C1CCC(C2CCCCC2)C1 |
| Np Classifier Class | Furanoid lignans, Neolignans |
| Deep Smiles | OC[C@@H][C@H]CO[C@@H]5cccOC))ccc6)OC)))OC)))))))))C=O)cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1COC(C2CCCCC2)C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R,4S,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O9 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1COC(c2ccccc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSSWRYDRMYTQHI-ZMPRRUGASA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.348 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.294 |
| Synonyms | arborone |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(C)=O, cOC |
| Compound Name | [(3R,4S,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6584599090909102 |
| Inchi | InChI=1S/C24H30O9/c1-27-17-7-13(8-18(28-2)23(17)31-5)21(26)16-12-33-22(15(16)11-25)14-9-19(29-3)24(32-6)20(10-14)30-4/h7-10,15-16,22,25H,11-12H2,1-6H3/t15-,16+,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]([C@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:ISBN:9788172361150