Isohesperidin
PubChem CID: 70688501
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| Compound Synonyms | Isohesperidin, CHEMBL2058850 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC(CC3CCCC(CCC4CCCCC4)C3)C2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccccc6O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))[C@@H]CC=O)ccO6)cccc6O)))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCC(OC3CCCC(COC4CCCCO4)O3)C2)OC2CCCCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H34O15 |
| Scaffold Graph Node Bond Level | O=C1CC(c2cccc(OC3CCCC(COC4CCCCO4)O3)c2)Oc2ccccc21 |
| Inchi Key | KGLNDYQQXNMWCQ-GBWQQRHQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | isohesperidin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Isohesperidin |
| Exact Mass | 610.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.19 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.6 |
| 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 |
| Inchi | InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)42-17-5-11(3-4-15(17)38-2)16-8-14(31)20-13(30)6-12(29)7-18(20)41-16/h3-7,10,16,19,21-30,32-37H,8-9H2,1-2H3/t10-,16-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)OC)O)O)O)O)O)O |
| 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 Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9788172361266