Erythribyssin C
PubChem CID: 45375877
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| Compound Synonyms | Erythribyssin C, CHEMBL1079407, (6aR,11aR)-3,8-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-9-ol, (6aR,11aR)-3,8-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol, BDBM50311574 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (6aR,11aR)-3,8-dimethoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YBJTWUNILZOAFZ-AOMKIAJQSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -5.573 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.876 |
| Compound Name | Erythribyssin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.030448688888889 |
| Inchi | InChI=1S/C22H24O5/c1-12(2)5-6-13-7-15-19(10-18(13)24-3)26-11-16-14-8-21(25-4)17(23)9-20(14)27-22(15)16/h5,7-10,16,22-23H,6,11H2,1-4H3/t16-,22-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1OC)OC[C@@H]3[C@H]2OC4=CC(=C(C=C34)OC)O)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;npass_chem_all