Ohioensin F
PubChem CID: 25033124
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| Compound Synonyms | ohioensin F, CHEMBL403094, (1R,15R,23S)-4,9,11,15-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,15R,23S)-4,9,11,15-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, BDBM50374277 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1R,15R,23S)-4,9,11,15-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 | 2.6 |
| Molecular Formula | C23H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJDAIJHZTKDLTJ-VABKMULXSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -3.645 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.321 |
| Compound Name | Ohioensin F |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.338935344827586 |
| Inchi | InChI=1S/C23H16O6/c24-10-5-6-11-12(7-10)22-21-20-18(11)14(25)8-15(26)19(20)16(27)9-23(21,28)13-3-1-2-4-17(13)29-22/h1-8,21-22,24-26,28H,9H2/t21-,22-,23-/m0/s1 |
| Smiles | C1C(=O)C2=C(C=C(C3=C2[C@@H]4[C@]1(C5=CC=CC=C5O[C@H]4C6=C3C=CC(=C6)O)O)O)O |
| 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