Ophiopogoside B
PubChem CID: 46865773
Connections displayed (default: 10).
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| Compound Synonyms | OPHIOPOGOSIDE B, (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-6-methyl-4-oxo-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromene-8-carbaldehyde, (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-6-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromene-8-carbaldehyde, CHEMBL1093536 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-6-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromene-8-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C26H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSIZMWIFEPCTDO-ALXDNBOGSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -4.229 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.975 |
| Compound Name | Ophiopogoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 532.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4297718105263177 |
| Inchi | InChI=1S/C26H28O12/c1-11-23(38-26-22(32)21(31)20(30)17(8-28)37-26)14(7-27)25-18(24(11)33-2)19(29)13(9-34-25)5-12-3-4-15-16(6-12)36-10-35-15/h3-4,6-7,13,17,20-22,26,28,30-32H,5,8-10H2,1-2H3/t13-,17-,20-,21+,22-,26+/m1/s1 |
| Smiles | CC1=C(C(=C2C(=C1OC)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ophiopogon Chekiangensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ophiopogon Planiscapus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: