(10S,12S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,12-triol
PubChem CID: 101705172
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| Compound Synonyms | CHEMBL4786288 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S,12S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,12-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMZPWUBGSYJEET-HOTGVXAUSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.089 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.085 |
| Compound Name | (10S,12S)-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaene-4,10,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.210149156521739 |
| Inchi | InChI=1S/C19H22O4/c20-15-6-1-13-3-8-17(9-4-13)23-19-11-14(5-10-18(19)22)2-7-16(21)12-15/h3-5,8-11,15-16,20-22H,1-2,6-7,12H2/t15-,16-/m0/s1 |
| Smiles | C1CC2=CC=C(C=C2)OC3=C(C=CC(=C3)CC[C@@H](C[C@H]1O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients