Isorhapontin
PubChem CID: 5281716
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| Compound Synonyms | Isorhapontin, 32727-29-0, (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Isorhapontigenin 3-O-beta-D-glucoside, CHEBI:6053, (2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxy-3-methoxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, Isorhaponticin, E-Isorhapontin, (2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-2-(4-Hydroxy-3-Methoxyphenyl)Ethenyl)Phenoxy)-6-(Hydroxymethyl)Oxane-3,4,5-Triol, CHEMBL113339, MEGxp0_000822, ACon1_001069, DTXSID701031823, HY-N10418, LMPK13090010, Isorhapontigenin 3-O-I2-D-glucoside, AKOS040762908, FS-7328, Isorhapontin, >=95% (LC/MS-ELSD), NCGC00169707-01, NCGC00169707-02, DA-54452, FI159319, Isorhapontigenin 3-(I2-D-glucopyranoside), Isorhapontigenin 3-(beta-D-glucopyranoside), G70980, ISORHAPONTIGENIN 3-(.BETA.-D-GLUCOPYRANOSIDE), Q18352366, 3,4',5-Trihydroxy-3'-methoxystilbene 3-O-beta-D-glucopyranoside, 3,4',5-Trihydroxy-3'-methoxystilbene 3-O-I2-D-glucopyranoside, 3,4',5-TRIHYDROXY-3'-METHOXYSTILBENE 3-O-.BETA.-D-GLUCOPYRANOSIDE, 3-Hydroxy-5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl-?-D-glucopyranoside, .BETA.-D-GLUCOPYRANOSIDE, 3-HYDROXY-5-(2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)PHENYL, (E)-, 3-HYDROXY-5-((1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)PHENYL .BETA.-D-GLUCOPYRANOSIDE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | OC[C@H]O[C@@H]Occc/C=C/cccccc6)OC)))O)))))))ccc6)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1 |
| Classyfire Subclass | Stilbene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O9 |
| Scaffold Graph Node Bond Level | C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLPUXMNQDCUPNO-DXKBKAGUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.119 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.61 |
| Synonyms | isorhapontin, isorhapontin(5.4'-dihydroxy -3'-methoxystilbene-3β-d-glucoside) |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/c, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Isorhapontin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 420.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0143668000000003 |
| Inchi | InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achlys Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Albizia Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Porrecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bulbophyllum Protractum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Bursera Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Calystegia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Cypripedium Calceolus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Diospyros Glaucifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hortonia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lactuca Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lampranthus Sociorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Nauclea Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Perymenium Mendezii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Picea Abies (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Picea Sitchensis (Plant) Rel Props:Reference:ISBN:9788172362461 - 18. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Typha Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all