(+)-Oxypeucedanin
PubChem CID: 53316971
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| Compound Synonyms | CHEMBL1651087, 5-(((2S)-3,3-dimethyloxiran-2-yl)methoxy)furo(3,2-g)chromen-7-one, 5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one, BDBM50335596 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CCC2CC2)C2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | O=cccOC[C@@H]OC3C)C))))))cco6)cccc6)cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CC(OCC2CO2)C2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P81908 |
| Iupac Name | 5-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1cc(OCC2CO2)c2cc3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NUCBCBCPICFGMZ-AWEZNQCLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -4.232 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.083 |
| Synonyms | (+)-oxypeucedanin |
| Esol Class | Soluble |
| Functional Groups | C[C@@H]1OC1(C)C, c=O, cOC, coc |
| Compound Name | (+)-Oxypeucedanin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.706649838095238 |
| Inchi | InChI=1S/C16H14O5/c1-16(2)14(21-16)8-19-12-7-15(17)20-13-6-11-9(3-4-18-11)5-10(12)13/h3-7,14H,8H2,1-2H3/t14-/m0/s1 |
| Smiles | CC1([C@@H](O1)COC2=CC(=O)OC3=C2C=C4C=COC4=C3)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Peucedanum Palustre (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all