Herbacetin
PubChem CID: 5280544
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| Compound Synonyms | Herbacetin, 527-95-7, 8-Hydroxykaempferol, Isoarticulatidin, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one, 3,4',5,7,8-Pentahydroxyflavone, 3,5,7,8,4'-Pentahydroxyflavone, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, 736854V2KE, Flavone, 3,4',5,7,8-pentahydroxy-, CHEMBL611029, CHEBI:27673, DTXSID70415061, 4H-1-Benzopyran-4-one, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-, 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Pollenin A, MFCD00210585, Herbacetin (Standard), C02806, SCHEMBL872691, Herbacetin, >=98% (HPLC), UNII-736854V2KE, HY-N0240R, DTXCID30365912, HY-N0240, BDBM50304350, LMPK12113149, AKOS030573690, FH66578, AS-75981, DA-53950, CS-0008272, Q3073325, 3,5,7,8,4'-Pentahydroxyflavone, 8-Hydroxykaempferol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))coccO)cO)ccc6c=O)c%10O))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from pollen of Camellia sinensis (tea). Pollenin A is found in tea. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B4URF0, P10481, P09467 |
| Iupac Name | 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT2266 |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDOTZEDNGNPOEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.637 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.448 |
| Synonyms | Pollenin A, herbacetin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Herbacetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 302.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.187757418181818 |
| Inchi | InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Alcea Rosea (Plant) Rel Props:Reference:ISBN:9788172360481 - 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 Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Gossypium Arboreum (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172363178 - 7. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18758096 - 8. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 10. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference:ISBN:9788172363093