(Z)-Butylidenephthalide
PubChem CID: 642376
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| Compound Synonyms | n-butylidenephthalide, 551-08-6, (Z)-Butylidenephthalide, 3-Butylidenephthalide, 72917-31-8, Butylidenephthalide, BdPh, Z-butylidenephthalide, 1(3H)-Isobenzofuranone, 3-butylidene-, (3Z)-, (Z)-3-Butylidenephthalide, (3Z)-3-butylidene-2-benzofuran-1-one, 3-Butylideneisobenzofuran-1(3H)-one, (Z)-3-butylideneisobenzofuran-1(3H)-one, CHEMBL249592, (3Z)-3-Butylidene-2-benzofuran-1(3H)-one, CHEBI:68233, 6GM611H175, NSC-325307, 3-Butylidenephthalide, (Z)-, 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-, 3-Butylidene Phthalide(Cis Trans mixture), UNII-6GM611H175, 3-Butylidene-1(3H)-isobenzofuranone, Butylidenephthalide, Ligusticum Lactone, NSC 325307, , MFCD00047319, (E)-Butylidene phthalide, trans-3n-butylidenephthalide, SCHEMBL290482, DTXSID30993698, BUTYLIDENEPHTHALIDE, (Z)-, HY-N0336, BDBM50241315, NSC325307, s6493, (3Z)-3-butylideneisobenzofuran-1-one, AKOS024286816, FB19574, AC-34145, BS-49282, 1ST164634, CS-0008897, C16924, F17666, (3Z)-3-BUTYLIDENE-1(3H)-ISOBENZOFURANONE, 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-, (Z)-, Q27136726, 3-Butylidene phthalide - mixture of cis and trans isomers, 3-Butylidene-1(3H)-isobenzofuranone, Butylidenephthalide, Ligusticum lactone, InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCC/C=COC=O)cc5cccc6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isocoumarans |
| Description | (e)-butylidene phthalide, also known as 3-butylidene-1(3h)-isobenzofuranone, is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position (e)-butylidene phthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-butylidene phthalide can be found in wild celery, which makes (e)-butylidene phthalide a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1OC(O)C2CCCCC12 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34969, Q8R455, Q6RI86, O75762 |
| Iupac Name | (3Z)-3-butylidene-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1785, NPT346 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O2 |
| Scaffold Graph Node Bond Level | C=C1OC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMBOCUXXNSOQHM-FLIBITNWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.292 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.785 |
| Synonyms | (z)-3-butylidenephthalide, phthalide, butylidene, phthalide, n-butylidene |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/ccC(=O)O1 |
| Compound Name | (Z)-Butylidenephthalide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.195544057142857 |
| Inchi | InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- |
| Smiles | CCC/C=C\1/C2=CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 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 Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1559106 - 4. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all