Flavanomarein
PubChem CID: 101781
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| Compound Synonyms | Flavanomarein, 577-38-8, EINECS 209-411-1, (2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, (S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-8-hydroxy-4H-1-benzopyran-4-one, (2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, 2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, MFCD00136058, Iso-okanin-7-glucoside, SCHEMBL2490125, CHEMBL1405715, DTXSID70973292, HY-N7675, AKOS040760399, CCG-208625, NCGC00163555-01, DA-59661, FF137935, MS-28161, CS-0135180, NS00042907, D85186, SR-05000002161, SR-05000002161-2, Q63392622, 2-(3,4-Dihydroxyphenyl)-8-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl hexopyranoside, (2S)-2-(3,4-DIHYDROXYPHENYL)-8-HYDROXY-7-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE, (S)-2-(3,4-Dihydroxyphenyl)-8-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one, (S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6O))O[C@@H]CC6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9UBT6, O42275, P81908, P27695, n.a. |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O11 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGGOLFCPSUVVHX-RTHJTPBESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.959 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.19 |
| Synonyms | flavanomarein |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Flavanomarein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.4443552000000004 |
| Inchi | InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| 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 Abies Pindrow (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Bidens Bipinnata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bidens Tripartita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all