Ohioensin G
PubChem CID: 25033201
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| Compound Synonyms | ohioensin G, CHEMBL403411, (1R,14R,15S,23S)-6,9,11,14-tetrahydroxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one, (1R,14R,15S,23S)-6,9,11,14-tetrahydroxy-22-oxahexacyclo(10.10.2.02,7.08,24.015,23.016,21)tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one, BDBM50374280 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1R,14R,15S,23S)-6,9,11,14-tetrahydroxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8(24),9,11,16,18,20-nonaen-13-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 3.1 |
| Molecular Formula | C23H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JFOHOILWNMBZGW-QSABTFIQSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -5.424 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.347 |
| Compound Name | Ohioensin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.672835344827587 |
| Inchi | InChI=1S/C23H16O6/c24-11-6-3-5-10-15(11)17-12(25)8-13(26)18-19(17)20-16(21(27)22(18)28)9-4-1-2-7-14(9)29-23(10)20/h1-8,16,20-21,23-27H/t16-,20+,21-,23+/m1/s1 |
| Smiles | C1=CC=C2C(=C1)[C@@H]3[C@@H]4[C@@H](O2)C5=C(C(=CC=C5)O)C6=C4C(=C(C=C6O)O)C(=O)[C@@H]3O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polytrichastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all