Leptophylloside
PubChem CID: 185756
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| Compound Synonyms | ISORUTARIN, Leptophylloside, 53846-51-8, (2R)-9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one, 2-[(2r)-9-hydroxy-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl, A-d-glucopyranoside, MEGxp0_001086, DTXSID50968621, CHEBI:176054, AKOS040752487, DA-74588, HY-126212, CS-0092616, E87126, (2R)-9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrouro[3,2-g]chromen-7-one, 2-(9-Hydroxy-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-2-yl)propan-2-yl hexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]CccO5)cO)ccc6)ccc=O)o6)))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R)-9-hydroxy-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZUDEXAHKXCIDG-NUUDRHLNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Logs | -2.204 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.108 |
| Synonyms | isorutarin, leptophylloside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cO, cOC, coc |
| Compound Name | Leptophylloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.364059066666667 |
| Inchi | InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11-,13-,14+,15-,19+/m1/s1 |
| Smiles | CC(C)([C@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cyclospermum Leptophyllum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17265302 - 5. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042084