Drupanin
PubChem CID: 6440361
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| Compound Synonyms | drupanin, 53755-58-1, (E)-3-(4-Hydroxy-3-(3-methyl-2-butenyl)phenyl)-2-propenoic acid, (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid, 2-Propenoic acid, 3-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, (2E)-, 4-hydroxy-3-prenylcinnamic acid, CHEMBL464997, SCHEMBL3680290, DTXSID301318722, BDBM50362837, HY-N10361, 2-Propenoic acid, 3-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)-, (2E)-, DA-72911, MS-23328, CS-0434414, (E)-3-(4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)acrylic acid, (2E)-3-[4-HYDROXY-3-(3-METHYLBUT-2-EN-1-YL)PHENYL]PROP-2-ENOIC ACID |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 313.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P15121, O60218, P42330, P52895, P17516, Q04828 |
| Iupac Name | (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT41, NPT1270, NPT3507, NPT3504 |
| Xlogp | 3.4 |
| Molecular Formula | C14H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZKNHDLUFBYIQN-VMPITWQZSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.39 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.209 |
| Compound Name | Drupanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 232.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.450806270588235 |
| Inchi | InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+ |
| Smiles | CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Iris Unguicularis (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all