(3S)-6,8-dihydroxy-3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID: 162927357
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6,8-dihydroxy-3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C22H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXFYGVSFMUHNGL-HNNXBMFYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.781 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.718 |
| Compound Name | (3S)-6,8-dihydroxy-3-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-naphthalen-1-one |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.213148688888889 |
| Inchi | InChI=1S/C22H24O5/c1-12(2)4-5-13-6-14(10-20(26)22(13)27-3)15-7-16-8-17(23)11-19(25)21(16)18(24)9-15/h4,6,8,10-11,15,23,25-26H,5,7,9H2,1-3H3/t15-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)[C@H]2CC3=C(C(=O)C2)C(=CC(=C3)O)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Berteroana (Plant) Rel Props:Source_db:cmaup_ingredients