Scytalone
PubChem CID: 162567
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| Compound Synonyms | Scytalone, (3r)-3,6,8-trihydroxy-3,4-dihydronaphthalen-1(2h)-one, Scytolone, 49598-85-8, (3R)-3,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one, 1MQ5L1414D, 3,4-Dihydro-3,6,8-trihydroxy-1(2H)naphthalenone, (R)-3,6,8-Trihydroxy-3,4-dihydronaphthalen-1(2H)-one, UNII-1MQ5L1414D, 59872-10-5, SCYTALON, (+)-SCYTALONE, SCYTALONE, (+)-, 3,4-Dihydro-3,6,8-trihydroxy-1-(2H)-naphthalenone, CHEMBL4081370, 1(2H)-Naphthalenone, 3,4-dihydro-3,6,8-trihydroxy-, 1(2H)-Naphthalenone, 3,4-dihydro-3,6,8-trihydroxy-, (S)-, (3R)-3,4-DIHYDRO-3,6,8-TRIHYDROXY-1(2H)-NAPHTHALENONE |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3,6,8-trihydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C10H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTWVXIIKUFSDJB-SSDOTTSWSA-N |
| Fcsp3 | 0.3 |
| Logs | -5.105 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.453 |
| Compound Name | Scytalone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 194.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9217960571428572 |
| Inchi | InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m1/s1 |
| Smiles | C1[C@H](CC(=O)C2=C1C=C(C=C2O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bryophyllum Calycinum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all