(6aS,11aR)-10-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID: 162986404
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | LRCYZCCKRIVTHN-MDYRTPRTSA-N |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | (6aS,11aR)-10-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.131 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 340.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6aS,11aR)-10-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.098325000000001 |
| Inchi | InChI=1S/C20H20O5/c1-10(2)17(23)8-14-16(22)6-5-12-15-9-24-18-7-11(21)3-4-13(18)20(15)25-19(12)14/h3-7,15,17,20-23H,1,8-9H2,2H3/t15-,17-,20+/m1/s1 |
| Smiles | CC(=C)[C@@H](CC1=C(C=CC2=C1O[C@@H]3[C@@H]2COC4=C3C=CC(=C4)O)O)O |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C20H20O5 |
- 1. Outgoing r'ship
FOUND_INto/from Lappula Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterospermum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients