Pterolinus I
PubChem CID: 53354913
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pterolinus I, CHEBI:67391, rel-(5S,9R,10S)-2,5-dihydroxy-3,8,9-trimethoxy-10-vinyl-9,10-dihydro-5,9-methanobenzo[8]annulen-6(5H)-one, (1S,8S,9R)-8-ethenyl-1,5-dihydroxy-4,9,10-trimethoxytricyclo(7.3.1.02,7)trideca-2,4,6,10-tetraen-12-one, (1S,8S,9R)-8-ethenyl-1,5-dihydroxy-4,9,10-trimethoxytricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-12-one, rel-(5S,9R,10S)-2,5-dihydroxy-3,8,9-trimethoxy-10-vinyl-9,10-dihydro-5,9-methanobenzo(8)annulen-6(5H)-one, Q27135849 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,8S,9R)-8-ethenyl-1,5-dihydroxy-4,9,10-trimethoxytricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UVODXVDWVWOACM-FJNPEDAXSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.691 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.03 |
| Compound Name | Pterolinus I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4641824 |
| Inchi | InChI=1S/C18H20O6/c1-5-11-10-6-13(19)14(22-2)7-12(10)17(21)9-18(11,24-4)16(23-3)8-15(17)20/h5-8,11,19,21H,1,9H2,2-4H3/t11-,17-,18+/m0/s1 |
| Smiles | COC1=CC(=O)[C@@]2(C[C@]1([C@H](C3=CC(=C(C=C32)OC)O)C=C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients