(-)-Paulownin
PubChem CID: 13747828
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| Compound Synonyms | (-)-Paulownin, PAULOWIN, NSC340569, NSC-340569 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C3CCC4C(C5CCC6CCCC6C5)CCC34)CC2C1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | O[C@@]CO[C@H][C@@H]5CO[C@H]8cccccc6)OCO5))))))))))))cccccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1OC2CCC(C3OCC4C3COC4C3CCC4OCOC4C3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H18O7 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CAQZFLPWHBKTTR-KJYZGMDISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -5.472 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.043 |
| Synonyms | paulowin |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c1cOCO1 |
| Compound Name | (-)-Paulownin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| 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 | -3.35370228888889 |
| Inchi | InChI=1S/C20H18O7/c21-20-8-23-18(11-1-3-14-16(5-11)26-9-24-14)13(20)7-22-19(20)12-2-4-15-17(6-12)27-10-25-15/h1-6,13,18-19,21H,7-10H2/t13-,18-,19-,20-/m0/s1 |
| Smiles | C1[C@H]2[C@@H](OC[C@]2([C@@H](O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| 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 Cinnamomum Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gmelina Arborea (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Gmelina Asiatica (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Securinega Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:npass_chem_all