Butrin
PubChem CID: 164630
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Butrin, 492-13-7, Butin 7,3'-di-O-glucoside, CHEBI:3244, (2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, 7,3',4'-Trihydroxyflavanone-7,3'-diglucoside, (2S)-2-[3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside, (2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-2,3-dihydro-, (S)-, AC1Q6OSZ, AC1L4V57, (2S)-2-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl beta-D-glucopyranoside, (2S)-2-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydrochromen-4-one, (2S)-2-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-phenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-chroman-4-one, AR-1G2459, DTXSID60964179, C09616, Q27106000, 2-[3-(Hexopyranosyloxy)-4-hydroxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6)O[C@@H]CC6=O)))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 | OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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 | -1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H32O15 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(OC3CCCCO3)c2)Oc2cc(OC3CCCCO3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVCQYYYTMIZOGK-VQBAZXIRSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5185185185185185 |
| Logs | -3.795 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.404 |
| Synonyms | butrin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Butrin |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.235864171428574 |
| Inchi | InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| 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 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:ISBN:9788172361266; ISBN:9788172363178 - 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: