Rubranoside B
PubChem CID: 24011643
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| Compound Synonyms | Rubranoside B, MEGxp0_000213, CHEMBL1774775 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3R,4S,5R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVCSOVFCVIEUFH-IGCYBFCNSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.528 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.308 |
| Compound Name | Rubranoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7024591090909102 |
| Inchi | InChI=1S/C24H32O9/c25-17-9-6-14(11-19(17)27)3-1-2-4-16(8-5-15-7-10-18(26)20(28)12-15)33-24-23(31)22(30)21(29)13-32-24/h6-7,9-12,16,21-31H,1-5,8,13H2/t16-,21-,22+,23-,24+/m1/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CCCCC2=CC(=C(C=C2)O)O)CCC3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all