Brandisianin F
PubChem CID: 24763561
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| Compound Synonyms | brandisianin F, (6aR,11aR)-3,8,9-trimethoxy-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-2,10-diol, (6aR,11aR)-3,8,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-2,10-diol, CHEMBL250890, 1004319-42-9 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,11aR)-3,8,9-trimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-2,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UNGFLSFPWQKVTG-QFYYESIMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.03 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.39 |
| Compound Name | Brandisianin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5304770000000008 |
| Inchi | InChI=1S/C18H18O7/c1-21-13-6-12-9(4-11(13)19)16-10(7-24-12)8-5-14(22-2)18(23-3)15(20)17(8)25-16/h4-6,10,16,19-20H,7H2,1-3H3/t10-,16-/m0/s1 |
| Smiles | COC1=C(C(=C2C(=C1)[C@@H]3COC4=CC(=C(C=C4[C@@H]3O2)O)OC)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Brandisiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all