Palstatin
PubChem CID: 5323578
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| Compound Synonyms | Palstatin, 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one, 4H-1-benzopyran-4-one, 2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-8-methoxy-1,4-benzodioxin-6-yl]-5,7-dihydroxy-, 5,7-Dihydroxy-2-[3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-hydroxymethyl-8-methoxy-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chromen-4-one, rel-5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-chromen-4-one, 4H-1-benzopyran-4-one, 2-((2R,3R)-2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-8-methoxy-1,4-benzodioxin-6-yl)-5,7-dihydroxy-, 5,7-dihydroxy-2-((2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)chromen-4-one, 5,7-Dihydroxy-2-(3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-hydroxymethyl-8-methoxy-2,3-dihydro-benzo(1,4)dioxin-6-yl)-chromen-4-one, rel-5,7-dihydroxy-2-((2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one, CHEMBL523569, SCHEMBL14829819 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C27H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIEFQALNZCXSHH-ZEQKJWHPSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.51 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.611 |
| Compound Name | Palstatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.648784652631581 |
| Inchi | InChI=1S/C27H24O11/c1-33-19-6-13(7-20(34-2)25(19)32)26-23(11-28)38-27-21(35-3)4-12(5-22(27)37-26)17-10-16(31)24-15(30)8-14(29)9-18(24)36-17/h4-10,23,26,28-30,32H,11H2,1-3H3/t23-,26-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3OC)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Carpinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Ludoviciana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cleistopholis Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Echinacea Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Galium Dasypodum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Helichrysum Lepidissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Helleborus Multifidus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hopea Utilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Hypericum Revolutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Leuzea Centauroides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Litsea Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Osmorhiza Aristata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Psychotria Serpens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Pycnandra Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Scabiosa Succisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Stipa Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Vernonia Anisochaetoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all