Sinensol B
PubChem CID: 10598739
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| Compound Synonyms | SINENSOL B, 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol, 8-((4-hydroxyphenyl)methyl)-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol, CHEMBL471268, 312583-47-4 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(4-hydroxyphenyl)methyl]-5,7-dimethoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthren-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C28H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMLGVGNOYWHUGH-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Sinensol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.214 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 430.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8892228000000015 |
| Inchi | InChI=1S/C28H30O4/c1-17(2)5-10-21-20-11-12-23-24(15-18-6-8-19(29)9-7-18)26(31-3)16-27(32-4)28(23)22(20)13-14-25(21)30/h5-9,13-14,16,29-30H,10-12,15H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1CCC3=C(C(=CC(=C32)OC)OC)CC4=CC=C(C=C4)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients