Ohioensin-A
PubChem CID: 442531
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| Compound Synonyms | Ohioensin-A, Ohioensin A, 121353-47-7, CHEBI:7732, (1R,15S,23S)-4,9,11-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, C09956, CHEMBL403093, DTXSID80331864, BDBM50374279, Q27107572 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031, n.a. |
| Iupac Name | (1R,15S,23S)-4,9,11-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 |
| Target Id | NPT178 |
| Xlogp | 3.7 |
| Molecular Formula | C23H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBGJQYIYUBGFLT-GQIHDASDSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -4.062 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.791 |
| Compound Name | Ohioensin-A |
| 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 | -4.936545485714285 |
| Inchi | InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1 |
| Smiles | C1[C@H]2[C@@H]3[C@H](C4=C(C=CC(=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 Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polytrichastrum Alpinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Polytrichum Ohioense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all