Myricananin B
PubChem CID: 44579910
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| Compound Synonyms | Myricananin B, (8S,12S)-19,20-dimethoxy-10,10-dimethyl-9,11-dioxatetracyclo(15.3.1.12,6.08,12)docosa-1(20),2,4,6(22),17(21),18-hexaene-3,18-diol, (8S,12S)-19,20-dimethoxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaene-3,18-diol, CHEMBL523109 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,12S)-19,20-dimethoxy-10,10-dimethyl-9,11-dioxatetracyclo[15.3.1.12,6.08,12]docosa-1(20),2,4,6(22),17(21),18-hexaene-3,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C24H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGOUSRFEXBDUON-PMACEKPBSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.733 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.574 |
| Compound Name | Myricananin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.509687600000002 |
| Inchi | InChI=1S/C24H30O6/c1-24(2)29-19-8-6-5-7-15-13-17(22(27-3)23(28-4)21(15)26)16-11-14(9-10-18(16)25)12-20(19)30-24/h9-11,13,19-20,25-26H,5-8,12H2,1-4H3/t19-,20-/m0/s1 |
| Smiles | CC1(O[C@H]2CCCCC3=CC(=C(C(=C3O)OC)OC)C4=C(C=CC(=C4)C[C@@H]2O1)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients