(1R,12aS,12bR)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione
PubChem CID: 14213481
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| Compound Synonyms | CHEMBL1081908 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | O14746 |
| Iupac Name | (1R,12aS,12bR)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT144 |
| Xlogp | 1.6 |
| Molecular Formula | C20H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTOHOIPTYJIUCH-VOBQZIQPSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.761 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.379 |
| Compound Name | (1R,12aS,12bR)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.393059661538462 |
| Inchi | InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m1/s1 |
| Smiles | C1[C@H]([C@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@@]2(C=CC(=O)C5=C(C=C4)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all