[(1R,5R,6S,7S,8S)-6-(3,4-dimethoxyphenyl)-3-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
PubChem CID: 101715613
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1C(C1CCCCC1)C2 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CC[C@@]C=COC))C=O)[C@@H][C@@H]6OC=O)C))))[C@H][C@@H]7C))cccccc6)OC)))OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC2CC1C(C1CCCCC1)C2 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,5R,6S,7S,8S)-6-(3,4-dimethoxyphenyl)-3-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC1C(c1ccccc1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTFCDJSUJSAEKO-QWHDSEALSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4782608695652174 |
| Logs | -1.294 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.001 |
| Synonyms | methylpiperbetol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)OC, COC(=CC)C(C)=O, cOC |
| Compound Name | [(1R,5R,6S,7S,8S)-6-(3,4-dimethoxyphenyl)-3-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.392423648275862 |
| Inchi | InChI=1S/C23H28O6/c1-7-10-23-12-18(28-6)21(25)20(22(23)29-14(3)24)19(13(23)2)15-8-9-16(26-4)17(11-15)27-5/h7-9,11-13,19-20,22H,1,10H2,2-6H3/t13-,19+,20-,22-,23-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]2[C@@H]([C@]1(C=C(C2=O)OC)CC=C)OC(=O)C)C3=CC(=C(C=C3)OC)OC |
| Nring | 2.0 |
| 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 Artemisia Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Reference:ISBN:9788172363130