Hulupinic Acid
PubChem CID: 12310637
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| Compound Synonyms | hulupinic acid, 1891-42-5, D9VEA3Z9GW, 4,5-dihydroxy-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione, 4,5-Dihydroxy-2,2-bis(3-methyl-2-butenyl)- 4-cyclopentene-1,3-dione, 4,5-DIHYDROXY-2,2-BIS(3-METHYLBUT-2-EN-1-YL)CYCLOPENT-4-ENE-1,3-DIONE, DTXSID40487235, 2,2-Bis(3-methylbut-2-enyl)-4,5-bis(oxidanyl)cyclopent-4-ene-1,3-dione, 4,5-Dihydroxy-2,2-bis(3-methyl-2-buten-1-yl)-4-cyclopentene-1,3-dione, 4-Cyclopentene-1,3-dione, 4,5-dihydroxy-2,2-bis(3-methyl-2-buten-1-yl)-, Hulupinate, UNII-D9VEA3Z9GW, CHEMBL454528, MEGxp0_000102, ACon0_000338, DTXCID40438045, CHEBI:174469, HY-N9140, AKOS040761845, FS-7445, DA-54134, CS-0158839, 663-922-8 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Description | Constituent of hops. Hulupinic acid is found in alcoholic beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-2,2-bis(3-methylbut-2-enyl)cyclopent-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Class | Vinylogous acids |
| Xlogp | 3.4 |
| Superclass | Organic acids and derivatives |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKNXLCGOZLVUHL-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.472 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 1.917 |
| Synonyms | Hulupinate |
| Compound Name | Hulupinic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -3.3882902 |
| Inchi | InChI=1S/C15H20O4/c1-9(2)5-7-15(8-6-10(3)4)13(18)11(16)12(17)14(15)19/h5-6,16-17H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1(C(=O)C(=C(C1=O)O)O)CC=C(C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Vinylogous acids |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crambe Tatarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Diospyros Eriantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Fritillaria Ningguoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Hoffmannia Strigillosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Juniperus Rigida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lemaireocereus Griseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Millettia Erythrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Ononis Vaginalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pteris Semipinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Rapanea Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Scorzonera Pseudodivaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Syncarpia Hillii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all