Epoxybergamottin
PubChem CID: 9946625
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Epoxybergamottin, 206978-14-5, 6',7'-Epoxybergamottin, 4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one, starbld0018926, CHEMBL1957147, CHEBI:171796, LMPK12160610, AKOS040756050, AT44631, FE137821, PD044522, HY-126983, 6',7'-Epoxybergamottin, analytical standard, CS-0109052, C22153, Q3730718, 4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]uro[3,2-g]chromen-7-one, 4-{[(e)-5-(3,3-dimethyl-2-oxiranyl)-3-methyl-2-pentenyl]oxy}-7h-furo[3,2-g]chromen-7-one |
|---|---|
| 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 | CC1CCC2C(C1)CC1CCCC1C2CCCCCCC1CC1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | C/C=CCOccccoc5ccc9ccc=O)o6))))))))))))))))/CCCOC3C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CC3OCCC3C2OCCCCCC2CO2)O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 608.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2c(OCC=CCCC3CO3)c3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OOKSPQLCQUBEKU-MDWZMJQESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 6.0 |
| Synonyms | epoxybergamottin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC1OC1(C)C, c=O, cOC, coc |
| Compound Name | Epoxybergamottin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.687092400000001 |
| Inchi | InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8+ |
| Smiles | C/C(=C\COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/CCC4C(O4)(C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 4. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 7. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419