Saurulignan A
PubChem CID: 76324773
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| Compound Synonyms | Saurulignan A, 1532522-50-1, CHEMBL3104942, DTXSID501349567, AKOS040735716, 6-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIADZLCOROOTGN-QWHCGFSZSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.509 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.034 |
| Compound Name | Saurulignan A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9585234 |
| Inchi | InChI=1S/C20H24O5/c1-12(6-14-4-5-16(21)18(8-14)23-3)13(2)7-15-9-19-20(10-17(15)22)25-11-24-19/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3/t12-,13+/m0/s1 |
| Smiles | C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC3=C(C=C2O)OCO3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all