Morelloflavone
PubChem CID: 5464454
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| Compound Synonyms | Morelloflavone, Fukugetin, 16851-21-1, Morelloflavone, (-)-, XH2KXX2C5D, 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, DTXSID60168574, 1414943-37-5, (3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2'-(3,4-dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S-trans)-, [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2'-(3,4-dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S,3R)-, 8-((2S,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, 8-((2S,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochroman-3-yl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, AX3GA2TK7M, (2S,3R)-2'-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)(3,8'-bi-4H-1-benzopyran)-4,4'-dione, (2S,3R)-2'-(3,4-Dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)[3,8'-bi-4H-1-benzopyran]-4,4'-dione, (3,8'-Bi-4H-1-benzopyran)-4,4'-dione, 2'-(3,4-dihydroxyphenyl)-2,3-dihydro-5,5',7,7'-tetrahydroxy-2-(4-hydroxyphenyl)-, (2S,3R)-, UNII-AX3GA2TK7M, UNII-XH2KXX2C5D, SCHEMBL2383075, CHEMBL1215433, DTXCID0091065, BDBM50478419, DA-55637, FM137793, AK-693/40757284, Q15634193, 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one, 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCCC2C1C(C)C2CCCCC2CC1C1CCCCC1 |
| Np Classifier Class | Flavanones, Flavones |
| Deep Smiles | Occcccc6))[C@H]OcccO)ccc6C=O)[C@@H]%10ccO)cccc6occc6=O)))cccccc6)O))O)))))))))O))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCCC2C1C(O)C2CCCCC2OC1C1CCCCC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q72547, n.a. |
| Iupac Name | 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20O11 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC(c2ccccc2)C1c1cccc2c(=O)cc(-c3ccccc3)oc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFWPWSNIXRDQJC-LMSSTIIKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.745 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.42 |
| Synonyms | morello-flavone, morelloflavone, morelloflevone |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cC(C)=O, cO, cOC, coc |
| Compound Name | Morelloflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.922235653658539 |
| Inchi | InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaomorpha Coronans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
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FOUND_INto/from Garcinia Livingstonei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Garcinia Spicata (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Garcinia Talbotii (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Garcinia Xanthochymus (Plant) Rel Props:Reference:ISBN:9788172363178 - 10. Outgoing r'ship
FOUND_INto/from Picria Felterrae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all