4-[(7R)-5-methoxy-2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
PubChem CID: 76332673
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| Compound Synonyms | CHEMBL3125429 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(7R)-5-methoxy-2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C26H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUNWVTOCYQITLL-INIZCTEOSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-[(7R)-5-methoxy-2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 422.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.129781812903226 |
| Inchi | InChI=1S/C26H30O5/c1-15(2)6-7-18-21(27)9-8-17(24(18)28)16-12-20-22(30-14-16)13-23-19(25(20)29-5)10-11-26(3,4)31-23/h6,8-11,13,16,27-28H,7,12,14H2,1-5H3/t16-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3OC2)OC(C=C4)(C)C)OC)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients