Yangambin
PubChem CID: 443028
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| Compound Synonyms | Yangambin, 13060-14-5, Yangabin, Lirioresinol B, dimethyl-, O,O-Dimethyllirioresinol B, ( )-Yangabin, (+)-Yangabin, (+)-Yangambin, Lirioresinol B dimethyl ether, CCRIS 8944, Lirioresinol B, O,O-dimethyl-, (+)-O,O-Dimethyllirioresinol B, (3S,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan, CHEMBL454592, CHEBI:10088, (+)-syringaresinol dimethyl ether, C10894, 1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-, (1S,3aR,4S,6aR)-, 1H,3H-Furo(3,4-c)furan, 3aalpha,4,6,6aalpha-tetrahydro-1alpha,4alpha-bis(3,4,5-trimethoxyphenyl)-, 1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4,5)-trimethoxyphenyl)-, 1alpha,3aalpha,4alpha,6aalpha)-, Lirioresinol-B dimethyl ether, SCHEMBL635902, DTXSID601025819, HY-N4267, BDBM50443539, AKOS040760764, DA-59208, MS-28063, CS-0032586, G13285, AA-504/21163013, Q27108576, (1S-(1alpha,3aalpha,4alpha,6aalpha))-isomer of epiyangambin, tetrahydro-1,4-bis(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Furofuranoid lignans |
| Deep Smiles | COcccccc6OC)))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Furanoid lignans |
| Scaffold Graph Node Level | C1CCC(C2OCC3C2COC3C2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P18031, P22303 |
| Iupac Name | (3S,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Target Id | NPT178, NPT204 |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O8 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRLFUIXSXUASEX-RZTYQLBFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -3.876 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.153 |
| Synonyms | (+)yangambin, lirioresinol b dimethyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cOC |
| Compound Name | Yangambin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| 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 | -4.172175200000002 |
| Inchi | InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC |
| Nring | 4.0 |
| 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 Acicarpha Tribuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Tianschanicum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aniba Rosaeodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ariocarpus Fissuratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bidens Tripartita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cacalia Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Reference:ISBN:9788172363130 - 10. Outgoing r'ship
FOUND_INto/from Centaurea Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Centaurea Musimomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Chlamydomonas Allensworthii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Codonopsis Cordifolioidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Corydalis Sewerzowi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Dahlstedtia Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Genista Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Gomphostemma Parviflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Hippobroma Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788172362461 - 23. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Magnolia Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Onoseris Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Piper Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Senecio Zoellneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Solanum Diflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Staehelina Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Trapa Bicornis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Vallaris Heynei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Vellozia Streptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Xyris Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all