Maritimein
PubChem CID: 6450184
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| Compound Synonyms | Maritimein, 490-54-0, UNII-4PTU0WDQ7M, 4PTU0WDQ7M, EINECS 207-712-2, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, (Z)-2-((3,4-Dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one, (Z)-2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXYBENZOFURAN-3(2H)-ONE, (Z)-2-[(3,4-dihydroxyphenyl)methylene]-6-(beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one, 3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (2Z)-, 3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (Z)-, 3(2H)-BENZOFURANONE, 2-(3,4-DIHYDROXYBENZYLIDENE)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (2Z)-2-((3,4-dihydroxyphenyl)methylidene)-7-hydroxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one, 2-((3,4-dihydroxyphenyl)methylidene)-7-hydroxy-6-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one, 2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, MFCD00017413, SCHEMBL1706306, CHEMBL2165570, SYRURBPRFQUYQS-RHEJLWEFSA-N, DTXSID901029272, HY-N8955, AKOS040762024, FM65372, FS-10670, CS-0149432, NS00042899, Q6765897, Maritimetin-6-O-glucoside, 6-O-ss-D-Glucopyranosyl-3',4',6,7-tetrahydroxyaurone, 3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(BETA-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (2Z)-, 3(2H)-BENZOFURANONE, 2-((3,4-DIHYDROXYPHENYL)METHYLENE)-6-(BETA-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (Z)-, 3(2H)-BENZOFURANONE, 2-(3,4-DIHYDROXYBENZYLIDENE)-6-(BETA-D-GLUCOPYRANOSYLOXY)-7-HYDROXY- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6O))O/C=Ccccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYRURBPRFQUYQS-RHEJLWEFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.88 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.195 |
| Synonyms | maritimein |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C1OccC1=O, cO, cO[C@@H](C)OC |
| Compound Name | Maritimein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.866556000000001 |
| Inchi | InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Bidens Bipinnata (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Bidens Cernua (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2610472