[(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID: 15043005
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.7 |
| 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]5cccccc6)OC)))OC)))))))))C=O)cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | OC(C1CCCCC1)C1COC(C2CCCCC2)C1 |
| Classyfire Subclass | Tetrahydrofuran lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O8 |
| Scaffold Graph Node Bond Level | O=C(c1ccccc1)C1COC(c2ccccc2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLEYCCSZYVKRKW-DMPWYTOCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.499 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.176 |
| Synonyms | sylvone |
| Esol Class | Soluble |
| Functional Groups | CO, COC, cC(C)=O, cOC |
| Compound Name | [(3S,4R,5R)-5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| 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 | -3.5745594129032274 |
| Inchi | InChI=1S/C23H28O8/c1-26-17-7-6-13(8-18(17)27-2)22-15(11-24)16(12-31-22)21(25)14-9-19(28-3)23(30-5)20(10-14)29-4/h6-10,15-16,22,24H,11-12H2,1-5H3/t15-,16+,22-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@H]([C@@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)OC)OC)CO)OC |
| 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 Bellardia Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Arguta (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kopsia Lapidilecta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pinus Aristata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piper Sylvaticum (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Plenckia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients