Ohioensin H
PubChem CID: 44233687
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| Compound Synonyms | OHIOENSIN H, (1R,15S,23S)-5,9,11-trihydroxy-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,15S,23S)-5,9,11-trihydroxy-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, CHEMBL562512 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,15S,23S)-5,9,11-trihydroxy-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 |
| Xlogp | 3.7 |
| Molecular Formula | C23H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPKCEEFQPFTYIX-IJIZOXLDSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -5.503 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.249 |
| Compound Name | Ohioensin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.936545485714287 |
| Inchi | InChI=1S/C23H16O5/c24-10-5-6-12-13(7-10)19-16(26)9-17(27)21-15(25)8-14-11-3-1-2-4-18(11)28-23(12)20(14)22(19)21/h1-7,9,14,20,23-24,26-27H,8H2/t14-,20+,23+/m1/s1 |
| Smiles | C1[C@H]2[C@@H]3[C@H](C4=C(C=C(C=C4)O)C5=C3C(=C(C=C5O)O)C1=O)OC6=CC=CC=C26 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adesmia Boronioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Ruizianus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxytropis Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polytrichum Commune (Plant) Rel Props:Source_db:cmaup_ingredients