Levistolide A
PubChem CID: 70698035
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| Compound Synonyms | Levistilide A, 88182-33-6, levistolide A, Diligustilide, Levistolid A, (Z,Z)-Diligustilide, UNII-29MRT0H4CE, 29MRT0H4CE, Z,Z'-6,6',7,3'a-Diligustilide, E,Z'-6,6',7,3'a-diligustilide, (1S,2S,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione, 1H-5,10c-Ethanonaphtho(1,2-c:7,8-c')difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, (1Z,5S,5aS,8Z,10bS,10cs)-, Levistilide-A, LevistilideA, (Z,Z)-di(butylidene)[?]dione, CHEBI:68231, DTXSID601317628, HY-N1472, (Z)-6,6',7,3'a-Diligustilide, s9201, AKOS037514718, FL73874, 1H-5,10c-Ethanonaphtho(1,2-c:7,8-c')difuran-3,10-dione, 1,8-dibutylidene-5,5a,6,7,8,10b-hexahydro-, (5S,8Z,10cS)-, DA-64936, CS-0016970, Q27136724 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,6Z,10S,11S,16Z)-6,16-di(butylidene)-5,15-dioxapentacyclo[9.5.2.01,13.02,10.03,7]octadeca-3(7),12-diene-4,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UBBRXVRQZJSDAK-ZJHGLIIDSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.843 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.181 |
| Compound Name | Levistolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.047200800000001 |
| Inchi | InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1 |
| Smiles | CCC/C=C\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\5C(=C4)C(=O)O/C5=C\CCC)C(=O)O1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all