Brandisianin D
PubChem CID: 24180632
Connections displayed (default: 10).
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| Compound Synonyms | brandisianin D, (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(hydroxymethyl)-8-methylpyrano(2,3-h)chromen-4-one, (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(hydroxymethyl)-8-methylpyrano[2,3-h]chromen-4-one, CHEMBL400360, 1004319-40-7 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(hydroxymethyl)-8-methylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHRAWCRTNOGRCB-JOCHJYFZSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.096 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.513 |
| Compound Name | Brandisianin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8190094666666674 |
| Inchi | InChI=1S/C22H20O8/c1-22(10-23)5-4-11-17(30-22)8-15(25)19-20(26)13(9-29-21(11)19)12-6-18(28-3)14(24)7-16(12)27-2/h4-9,23-25H,10H2,1-3H3/t22-/m1/s1 |
| Smiles | C[C@@]1(C=CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)O)OC)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Brandisiana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Millettia Brandisiana (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Millettia Conraui (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Millettia Extensa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Millettia Ferruginea (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Millettia Ichthyochtona (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Millettia Laurentii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Millettia Nitida (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Millettia Peguensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Millettia Piscidia (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Millettia Racemosa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Millettia Reticulata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Millettia Rubiginosa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Millettia Stuhlmannii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Millettia Zechiana (Plant) Rel Props:Reference: