(1R,5R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID: 102586046
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1C(C1CCCCC1)C2 |
| Np Classifier Class | Neolignans |
| Deep Smiles | C=CC[C@]C[C@H][C@H][C@@H]5O))C=O)C=C7)OC)))))cccccc6)OC)))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC2CC1C(C1CCCCC1)C2 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC1C(c1ccccc1)C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MDBRPWOYUFAZSN-SOUCHZLYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -3.694 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.934 |
| Synonyms | piperol a |
| Esol Class | Soluble |
| Functional Groups | C=CC, CO, COC(=CC)C(C)=O, cOC |
| Compound Name | (1R,5R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| 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 | -3.5587234000000003 |
| Inchi | InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17-,19-,20+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2C[C@@]3(C=C(C(=O)[C@H]2[C@@H]3O)OC)CC=C)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 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