Sylvatesmin
PubChem CID: 3083590
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| Compound Synonyms | PHILLYGENIN, 487-39-8, Sylvatesmin, (+)-SYLVATESMIN, Phillygenol, Forsythigenol, Epipinoresinol methyl ether, (+)-Phillygenin, 886IAL08GN, 4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol, 4-((1S,3aR,4R,6aR)-4-(3,4-Dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl)-2-methoxyphenol, UNII-886IAL08GN, Pillygenol, PHILLYRIN AGLYCONE, Phillygenol, Epipinoresinol methyl ether, (+)-Phillygenin, MEGxp0_000876, CHEMBL2260010, SCHEMBL10052265, ACon1_001142, (+)-MONOMETHYLPINORESINOL, DTXSID80197588, CPJKKWDCUOOTEW-YJPXFSGGSA-N, HY-N0483, MSK156858, s9187, AKOS030524964, CCG-268325, CS-5705, FS65798, NCGC00169636-01, AC-34423, AS-56623, DA-76821, C22586, AO-228/21245002, BRD-K69431605-001-01-7, Q27269895, PhillygeninForsythigenol, Phillygenol, Epipinoresinol methyl ether, PHENOL, 4-((1S,3AR,4R,6AR)-4-(3,4-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2-METHOXY-, Phenol, 4-(4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)-2-methoxy-, (1S-(1alpha,3aalpha,4beta,6aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6OC)))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPJKKWDCUOOTEW-YJPXFSGGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.225 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.937 |
| Synonyms | +-phillygenin, phillygenin, sylvatesmin |
| Esol Class | Soluble |
| Functional Groups | COC, cO, cOC |
| Compound Name | Sylvatesmin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| 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 |
| Esol | -3.79217428888889 |
| Inchi | InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC |
| Nring | 4.0 |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dryopteris Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hippocrepis Emerus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Kopsia Lapidilecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lancea Tibetica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10483379 - 8. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22210027 - 9. Outgoing r'ship
FOUND_INto/from Pinus Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Piper Sylvaticum (Plant) Rel Props:Reference:ISBN:9788185042114 - 11. Outgoing r'ship
FOUND_INto/from Plenckia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all