Bisabolangelone
PubChem CID: 12300142
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| Compound Synonyms | BISABOLANGELONE, Angelikoreanol, 30557-81-4, Ligustilone, (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one, AI3-44631, 4(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-butenylidene)- (2Z,3alpha,3a beta,7a beta)-(+)-, CHEMBL2016934, BDBM50529588, DA-61710, E80672, 3-Hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3,3a,7,7a- tetrahydrobenzofuran-4(2H)-one, 4(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3-hydroxy-3,6-dimethyl-2-(3-methyl-2-buten-1-ylidene)-, (2Z,3S,3aS,7aR)- |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P11344 |
| Iupac Name | (2Z,3S,3aS,7aR)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNWNPLBSEQDDQV-FRPWFYLFSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.783 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.846 |
| Compound Name | Bisabolangelone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4286963999999998 |
| Inchi | InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1 |
| Smiles | CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\C=C(C)C)/[C@@]2(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adlumia Fungosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Baccharis Flabellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all