Senkyunolide I
PubChem CID: 11521428
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| Compound Synonyms | senkyunolide I, 94596-28-8, Ligustilidiol, (Z)-Ligustilidiol, Ligustilidiol, (Z)-, Trans-6,7-dihydroxyligustilide, UNII-12PJ07292V, 12PJ07292V, 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6R,7R)-rel-, (3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one, 1(3H)-Isobenzofuranone, 3-butylidene-4,5,6,7-tetrahydro-6,7-dihydroxy-, (3Z,6alpha,7beta)-, (3Z,6R,7R)-3-Butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one, C12H16O4, Senkyunolide-I, SCHEMBL11967648, DTXSID001317406, HY-N0745, MFCD20527301, s3275, AKOS037514838, FS73834, MS-23261, CS-0009777, Q27251426, 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-4,5,6,7-TETRAHYDRO-6,7-DIHYDROXY-, (3Z,6.ALPHA.,7.BETA.)-, 88551-87-5 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 367.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C12H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQNGMIQSXNGHOA-JXQVETIVSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.425 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.433 |
| Compound Name | Senkyunolide I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 224.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4385871999999993 |
| Inchi | InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1 |
| Smiles | CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients