(2S,3R,4S,5S,6R)-2-[4-[1,3-Dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 11972318
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| Compound Synonyms | (2S,3R,4S,5S,6R)-2-[4-[1,3-Dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, 105279-10-5, SCHEMBL7641595 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCC(CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OC/C=C/cccOC))ccc6)OC)))OCCcccccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O))CO |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | C1CCC(OCCC2CCC(OC3CCCCO3)CC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[1,3-dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O13 |
| Scaffold Graph Node Bond Level | c1ccc(OCCc2ccc(OC3CCCCO3)cc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMGKCJUCYBLMBY-ONCYFVLKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4814814814814814 |
| Logs | -2.248 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.239 |
| Synonyms | citrusin b |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, cOC, cO[C@@H](C)OC |
| Compound Name | (2S,3R,4S,5S,6R)-2-[4-[1,3-Dihydroxy-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 568.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.4960464000000018 |
| Inchi | InChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20?,21-,22?,23-,24+,25-,27-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Agaricus Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 4. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Cucurbita Moschata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all