Epipervilline
PubChem CID: 49866292
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| Compound Synonyms | EPIPERVILLINE, CHEMBL1224763 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,6R,13S)-17,18-dimethoxy-6-prop-1-en-2-yl-7,11,20-trioxapentacyclo[11.7.0.02,10.04,8.014,19]icosa-2(10),3,8,14(19),15,17-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CLCLFKDEXVVDGI-WRWLIDTKSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -6.155 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.652 |
| Compound Name | Epipervilline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.913849488888889 |
| Inchi | InChI=1S/C22H22O5/c1-11(2)17-8-12-7-14-19(9-18(12)26-17)25-10-15-13-5-6-16(23-3)22(24-4)21(13)27-20(14)15/h5-7,9,15,17,20H,1,8,10H2,2-4H3/t15-,17-,20-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=CC3=C(C=C2O1)OC[C@H]4[C@@H]3OC5=C4C=CC(=C5OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients