(2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
PubChem CID: 73192
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| Compound Synonyms | (2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one, Pyrano(3,2-c)(2)benzopyran-6(2H)-one, 3,4,4a,10b-tetrahydro-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,4aalpha,10bbeta))-, BS9UP8B38P, Norbergenin?, UNII-BS9UP8B38P, CHEMBL463164, DTXSID30229787, Q7050291 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | OC[C@@H]O[C@H][C@H][C@@H][C@H]6O))O))OC=O)cc6cO)ccc6)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1OC2CCCOC2C2CCCCC12 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O9 |
| Scaffold Graph Node Bond Level | O=C1OC2CCCOC2c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDYGAIKPBLFCKR-YWQRSDGBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.19 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.443 |
| Synonyms | norbergenin, norbergenin(c-glycoside of gallic acid) |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, cC(=O)OC, cO |
| Compound Name | (2S,3R,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 314.24 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.1114433818181817 |
| Inchi | InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8-,10+,11+,12-/m0/s1 |
| Smiles | C1=C2C(=C(C(=C1O)O)O)[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC2=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ardisia Colorata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ardisia Paniculata (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Flueggea Leucopyrus (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 9. Outgoing r'ship
FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 10. Outgoing r'ship
FOUND_INto/from Glechoma Grandis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Glechoma Longituba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Saxifraga Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all