Leptosin
PubChem CID: 6446647
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| Compound Synonyms | Leptosin, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, 486-23-7, 3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-6-(beta-D-glucopyranosyloxy)-7-methoxy-, (Z)-, (2Z)-2-((3,4-dihydroxyphenyl)methylidene)-7-methoxy-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one, CHEMBL3797767, CHEBI:191619, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Aurones |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC)))O/C=Ccccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O11 |
| Scaffold Graph Node Bond Level | O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXOKVARAWXQHGX-JPNDPKSOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 5.0 |
| Synonyms | leptosin |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C1OccC1=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Leptosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.0870143090909097 |
| Inchi | InChI=1S/C22H22O11/c1-30-21-13(32-22-19(29)18(28)17(27)15(8-23)33-22)5-3-10-16(26)14(31-20(10)21)7-9-2-4-11(24)12(25)6-9/h2-7,15,17-19,22-25,27-29H,8H2,1H3/b14-7-/t15-,17-,18+,19-,22-/m1/s1 |
| Smiles | COC1=C(C=CC2=C1O/C(=C\C3=CC(=C(C=C3)O)O)/C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| 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 Coreopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Flemingia Strobilifera (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Polyscias Murrayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all