Virolin
PubChem CID: 6440407
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| Compound Synonyms | VIROLIN, (+-)-Virolin, 68143-83-9, machilin D methyl ether, (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol, Benzenemethanol, 3,4-dimethoxy-alpha-((1S)-1-(2-methoxy-4-(1E)-1-propenylphenoxy)ethyl)-, (alphaS)-, (1S,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxy-4-((E)-prop-1-enyl)phenoxy)propan-1-ol, CHEMBL464725 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C/C=C/cccccc6)OC)))O[C@H][C@H]cccccc6)OC)))OC))))))O))C |
| Heavy Atom Count | 26.0 |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O5 |
| Scaffold Graph Node Bond Level | c1ccc(CCOc2ccccc2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUDWCJJMQATDKB-NPNYKPOCSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.904 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.26 |
| Synonyms | virolin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C, cOC |
| Compound Name | Virolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.452529261538461 |
| Inchi | InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1 |
| Smiles | C/C=C/C1=CC(=C(C=C1)O[C@@H](C)[C@H](C2=CC(=C(C=C2)OC)OC)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536