Octahydroeuclein
PubChem CID: 5273355
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| Compound Synonyms | Octahydroeuclein, 816429-73-9, 7-[(1S,2R)-1,8-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one, CHEMBL482584, DTXSID301033960, (3R,4S)-3-(1,5-dihydroxy-7-methyl-4-oxo-tetralin-6-yl)-4,5-dihydroxy-7-methyl-tetralin-1-one, [2,2'-Binaphthalene]-4,8'(1H,5'H)-dione, 2,3,6',7'-tetrahydro-1,1',5',8-tetrahydroxy-3',6-dimethyl-, (1S,2R)-, [2,2'Binaphthalene]-4,8'(1H,5'H)-dione, 2,3,6',7'-tetrahydro-1,1',5',8-tetrahydroxy-3',6-dimethyl-, (1S,2R)- |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 7-[(1S,2R)-1,8-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-naphthalen-2-yl]-4,8-dihydroxy-6-methyl-3,4-dihydro-2H-naphthalen-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C22H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXBQCKGZTFHKKF-FBVQZCABSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Octahydroeuclein |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.142 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 382.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.633897257142858 |
| Inchi | InChI=1S/C22H22O6/c1-9-5-11-16(25)8-13(21(27)20(11)17(26)6-9)18-10(2)7-12-14(23)3-4-15(24)19(12)22(18)28/h5-7,13-14,21,23,26-28H,3-4,8H2,1-2H3/t13-,14?,21+/m1/s1 |
| Smiles | CC1=CC2=C([C@H]([C@H](CC2=O)C3=C(C4=C(C=C3C)C(CCC4=O)O)O)O)C(=C1)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euclea Natalensis (Plant) Rel Props:Source_db:cmaup_ingredients