Hispidin
PubChem CID: 54685921
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| Compound Synonyms | hispidin, 555-55-5, 6-(3,4-Dihydroxystyryl)-4-hydroxy-2-pyrone, Isohispidine, CHEBI:36332, UNII-SSJ18CG55E, 6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-2H-pyran-2-one, SSJ18CG55E, (E)-6-(3,4-dihydroxystyryl)-4-hydroxy-2H-pyran-2-one, 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one, 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2H-pyran-2-one, DTXSID401017256, Hispidine, 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxypyran-4-one, 2-((E)-2-(3,4-DIHYDROXYPHENYL)ETHENYL)-6-HYDROXYPYRAN-4-ONE, 6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-4-hydroxypyran-2-one, 6-((E)-2-(3,4-Dihydroxyphenyl)ethenyl)-4-hydroxy-2H-pyran-2-one, 6-((E)-2-(3,4-dihydroxyphenyl)vinyl)-4-hydroxy-2H-pyran-2-one, 2-(2-(3,4-dihydroxyphenyl)ethenyl)-6-hydroxy-pyran-4-one, 2-[2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-pyran-4-one, MFCD22199534, Lopac0_000634, SCHEMBL246649, CHEMBL1224512, SCHEMBL12305090, SCHEMBL16506390, CHEBI:131178, CHEBI:204209, DTXCID001475448, HMS3261P10, 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-6-hydroxy-4-pyranone, AAA55555, EX-A4157, Tox21_500634, BDBM50498538, Hispidin, solid, >=98% (HPLC), HSCI1_000157, MFCD01866972, AKOS015896249, AKOS030537191, CCG-204722, LP00634, SDCCGSBI-0050615.P002, SMP2_000346, NCGC00094001-01, NCGC00094001-02, NCGC00094001-03, NCGC00094001-05, NCGC00261319-01, AC-32905, AS-56037, HY-100618, CS-0019791, EU-0100634, H1661, H 5257, SR-01000075911, Q5772902, SR-01000075911-1, BRD-K07325606-001-02-3, 6-[(E)-2-(3,4-dihydroxyphenyl)vinyl]-4-hydroxy-pyran-2-one, 2H-Pyran-2-one, 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy- |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Kavalactones and derivatives |
| Deep Smiles | Occc/C=C/cccccc6)O))O)))))))oc=O)c6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | OC1CCCC(CCC2CCCCC2)O1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P46063, n.a., B2RXH2, Q16637, Q9NUW8, P10636, P0A6C1, P00352, Q01453, P97697, Q194T2, P27695, P54132, P15428, P06746, Q16236, Q99816, Q99549, P13267, Q96KQ7, O15648, P83916, P07378, Q13526, P39748, Q13951, P11473, O89049, P11021, Q9UNA4, P49798, Q9Y253, Q9UBT6, Q9NR56, P15289, B4URF0 |
| Iupac Name | 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483, NPT47, NPT48, NPT93, NPT50, NPT51, NPT94, NPT796, NPT49, NPT58, NPT151, NPT59 |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10O5 |
| Scaffold Graph Node Bond Level | O=c1cccc(C=Cc2ccccc2)o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGJNQVTUYXCBKH-HNQUOIGGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.99 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.971 |
| Synonyms | hispidin, hispidine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/c, c=O, cO, coc |
| Compound Name | Hispidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 246.21 |
| 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 | -1.1608849333333329 |
| Inchi | InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+ |
| Smiles | C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Styrylpyrones |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Mukul (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ficus Hispida (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all