4-Hydroxyscytalone, cis-
PubChem CID: 101997321
Connections displayed (default: 10).
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| Compound Synonyms | 4-Hydroxyscytalone, cis-, Q07OBO7VOA, UNII-Q07OBO7VOA, 1(2H)-Naphthalenone, 3,4-dihydro-3,4,6,8-tetrahydroxy-, (3R-cis)-, 61247-28-7, cis-4-hydroxyscytalone, Q27286844, (3R,4S)-3,4,6,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4S)-3,4,6,8-tetrahydroxy-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C10H10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHKWJBLOULPVEY-SCZZXKLOSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.838 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.237 |
| Compound Name | 4-Hydroxyscytalone, cis- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 210.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3005470000000001 |
| Inchi | InChI=1S/C10H10O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-2,8,10-12,14-15H,3H2/t8-,10+/m1/s1 |
| Smiles | C1[C@H]([C@H](C2=C(C1=O)C(=CC(=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Gilvescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Stramonium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oenanthe Fistulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients