Flavosativaside
PubChem CID: 44257704
Connections displayed (default: 10).
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| Compound Synonyms | Vitexin 2''-O-glucoside, Flavosativaside, LMPK12110248 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6))O)))))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 8-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYTOTHFWELWOCG-MRKHJIBXSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.138 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.279 |
| Synonyms | vitexin 2 ́-o-glucosides, vitexin 2''-o-glucoside, vitexin 2''-o-glucosides, vitexin-2''-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, CO[C@@H](C)OC, c=O, cO, coc |
| Compound Name | Flavosativaside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.158 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 594.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.038541161904765 |
| Inchi | InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15?,16?,19-,20-,21+,22+,23?,25+,26?,27+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acer Negundo (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Crataegus Cuneata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Crataegus Davisii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Crataegus Maximowiczii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Crataegus Monogyna (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Crataegus Oxyacantha (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Crataegus Pontica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Crataegus Rhipidophylla (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Crataegus Sinaica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Crataegus Songarica (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Crataegus Tanacetifolia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Mollugo Cerviana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9789327275590 - 15. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Vitex Glabrata (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Vitex Leucoxylon (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Vitex Limonifolia (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Vitex Lucens (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Vitex Paniculata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Vitex Peduncularis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Vitex Quinata (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Reference: