Sulfuretin
PubChem CID: 5281295
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| Compound Synonyms | Sulfuretin, 120-05-8, Sulphuretin, 3',4',6-Trihydroxyaurone, UNII-M6410VY6MI, CHEBI:9355, M6410VY6MI, Aurone, 6,3',4'-trihydroxy-, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one, SULFURETIN [MI], EINECS 204-366-4, (2Z)-2-(3,4-Dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one, 3(2H)-Benzofuranone, 2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-, (2Z)-, MLS000863576, (z)-2-(3,4-dihydroxybenzylidene)-6-hydroxybenzofuran-3(2h)-one, DTXSID30877681, (Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-hydroxy-2H-benzofuran-3-one, (Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-2H-benzofuran-3-one, ISOLIQUIRITIGENIN METABOLITE M3, 2-(3,4-dihydroxybenzylidene)-6-hydroxy-3(2H)-benzofuranone, SMR000440743, 3',4',6-TRIHYDROXYBENZALCOUMARANONE, 3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-hydroxy-, (Z)-, 6,3',4'-Trihydroxyaurone, 3(2H)-BENZOFURANONE, 2-(3,4-DIHYDROXYBENZYLIDENE)-6-HYDROXY-, aurone sulfuretin, 3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-HYDROXY-, (2Z)-, 3',4',6'-trihydroxyaurone, (2Z)-2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-1-benzofuran-3-one, MFCD00017304, SCHEMBL634006, SCHEMBL634007, 3',4',6-Trihydroxyaurone, 3',4',6-Trihydroxybenzalcoumaranone, CHEMBL490355, MEGxp0_001715, ACon1_000213, BDBM50580, cid_5281295, DTXCID70911093, REGID_for_CID_5281295, GLXC-03839, HMS2270H03, HY-N1193, NSC811548, NSC814358, STK925749, AKOS005177205, NSC-811548, NSC-814358, NCGC00180774-01, FS137768, MS-23815, CS-0016484, NS00041543, C08730, F93992, SR-01000765716, SR-01000765716-3, Q27108357, Benzofran-3-one, 2-[3,4-dihydroxybenzylidene]-6-hydroxy-, (2Z)-2-(3,4-dihydroxybenzylidene)-6-hydroxy-coumaran-3-one, 3',4',6-Trihydroxyaurone, 3',4',6-Trihydroxybenzalcoumarone, (2Z)-2-(3,4-Dihydroxybenzylidene)-6-hydroxy-1-benzofuran-3(2H)-one #, (2Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-hydroxy-benzofuran-3-one, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-3-benzofuranone, (2Z)-2-[[3,4-bis(oxidanyl)phenyl]methylidene]-6-oxidanyl-1-benzofuran-3-one |
|---|---|
| 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 | CC1C(CC2CCCCC2)CC2CCCCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | Occcccc6)O/C=Ccccccc6)O))O))))))/C5=O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Aurone flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47199, n.a., B4URF0, P03468, Q03164, P46063, B2RXH2, P27695, P10636, Q962Y6, Q9F4F7, P02791, Q07820, O15118, P10253, Q8WXD0, O15648, P24822, Q9HBX9, P10696, Q96QE3, Q96KQ7, Q9UIF8, P47901, P05186, P09923, O95149, P39748, Q9UNA4, Q9Y253, Q63470, Q9UBT6, P84022, P08659, P00735, P78595, Q8IUX4, O00487, P08253, Q9H0H5, Q9HC16, O94925, P43220, P38398, Q14191, P63092, Q13526, Q57TT1, P11308, O42275, P81908, Q9NUW8, Q15078, Q03431, Q9NR56, O95398, P11511, P21836, Q9Z1B7, O94768, Q9UEE5, P53355, Q9UIK4, O43293, P51451, Q08881, Q02763, P23458, O60674, P52333, P43405, O14757, P31749, O14965, P00533, Q06187, P24941, P11802, Q00535, Q00534, P50750, Q14680, O14920, P49841, Q02750, P27361, P80457, P21397, P27338 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT47, NPT48, NPT1038, NPT49, NPT51, NPT57, NPT538, NPT60, NPT798, NPT802, NPT801, NPT4627, NPT3230, NPT1709, NPT1721, NPT3236, NPT1687, NPT3312, NPT1439, NPT2576, NPT3246, NPT1440, NPT1449, NPT1432, NPT833, NPT2213, NPT3240, NPT1571, NPT3347, NPT591, NPT261 |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H10O5 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGNXWPVNPFAADO-NSIKDUERSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.335 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.28 |
| Synonyms | aurone sulfuretin, sulfuretin, sulphuretin |
| Esol Class | Soluble |
| Functional Groups | c/C=C1OccC1=O, cO |
| Compound Name | Sulfuretin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 270.24 |
| 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 | -3.487388 |
| Inchi | InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6- |
| Smiles | C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17048607 - 3. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dipteryx Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Glinus Lotoides (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Jasminum Sambac (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rhus Succedanea (Plant) Rel Props:Reference:ISBN:9788172360818 - 11. Outgoing r'ship
FOUND_INto/from Toxicodendron Vernicifluum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all