Isobutrin
PubChem CID: 5281256
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| Compound Synonyms | Isobutrin, 536-01-6, 3,4,2',4'-Tetrahydroxychalcone-3,4'-diglucoside, CHEBI:5989, (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, C08649, 3,4'-bis-beta-D-glucopyranosyloxy-4,2'-dihydroxy-transchalcone, (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one, 2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-, (E)-, 5-{(1E)-3-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-oxoprop-1-en-1-yl}-2-hydroxyphenyl beta-D-glucopyranoside, AC1NQYAF, (E)-1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-en-1-one, (E)-1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-phenyl)-3-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-phenyl)prop-2-en-1-one, 5-((1E)-3-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-oxoprop-1-en-1-yl)-2-hydroxyphenyl beta-D-glucopyranoside, Q27106965 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC(CC2CCCCC2)C1)C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCC(OC2CCCCO2)C1)C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOTWNDIAAITUKR-KUUXHJTOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.537 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.369 |
| Synonyms | isobutrin |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC |
| Compound Name | Isobutrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 596.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.658264171428574 |
| Inchi | InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Artemisia Monosperma (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Butea Frondosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Butea Superba (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ephedra Monosperma (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Gleditsia Monosperma (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Mucuna Monosperma (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Selaginella Monosperma (Plant) Rel Props:Reference: