(6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,11a-triol
PubChem CID: 162829000
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| Topological Polar Surface Area | 88.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,11a-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBYJHWOGIRRKPJ-RTWAWAEBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.626 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.37 |
| Compound Name | (6aS,11aS)-9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,6a,11a-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9620750888888896 |
| Inchi | InChI=1S/C21H22O6/c1-12(2)4-6-14-17(25-3)9-8-16-19(14)27-21(24)15-7-5-13(22)10-18(15)26-11-20(16,21)23/h4-5,7-10,22-24H,6,11H2,1-3H3/t20-,21+/m1/s1 |
| Smiles | CC(=CCC1=C(C=CC2=C1O[C@@]3([C@]2(COC4=C3C=CC(=C4)O)O)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients