Pachyrrhizin
PubChem CID: 101277
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pachyrrhizin, Neorautone, 10091-01-7, Pachyrhizin, 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one, 3F597EPM0S, 7H-Furo(3,2-g)(1)benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-, NSC-404570, 6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo(3,2-g)(1)benzopyran-7-one, 6-(2-Methoxy-4,5-methylenedioxyphenyl)-7H-furo[3,2-g][1]benzopyran-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 6-(6-methoxy-1,3-benzodioxol-5-yl)-, pachyrrizine, NSC404570, NSC 404570, Spectrum_001845, SpecPlus_000199, Spectrum2_000410, Spectrum3_000875, Spectrum4_000715, Spectrum5_000921, UNII-3F597EPM0S, BSPBio_002549, KBioGR_001269, KBioSS_002355, SPECTRUM201602, DivK1c_006295, SPBio_000340, CHEMBL479689, SCHEMBL12062103, KBio1_001239, KBio2_002352, KBio2_004920, KBio2_007488, KBio3_002049, DTXSID10143573, PACHYRRHIZIN (PACHYRHIZUS), CHEBI:108580, HMS1923A15, CCG-38676, LMPK12160013, SDCCGMLS-0066383.P001, NCGC00095223-01, NCGC00095223-02, NCGC00095223-03, NCGC00095223-04, NCGC00178606-01, SR-05000002599, 6-(2-Methoxy-4,5-methylenedioxyphenyl)furocoumarin, SR-05000002599-1, 7H-Furo[3, 6-(6-methoxy-1,3-benzodioxol-5-yl)-, BRD-K02070226-001-02-0, BRD-K02070226-001-03-8, Q27187505, 6-(6-methoxy-1,3-benzodioxol-5-yl)-7-furo[3,2-g][1]benzopyranone, 6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, 5-BENZOFURANACRYLIC ACID, 6-HYDROXY-.ALPHA.-(2-METHOXY-4,5-(METHYLENEDIOXY)PHENYL)-, .DELTA.-LACTONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC3CC2CC1C1CCC2CCCC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | COcccOCOc5cc9cccccccoc5cc9oc%13=O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Constituent of Pachyrrhizus erosus (yam bean). Pachyrrhizin is found in jicama and pulses. |
| Scaffold Graph Node Level | OC1OC2CC3OCCC3CC2CC1C1CCC2OCOC2C1 |
| Classyfire Subclass | Isoflav-3-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q99714, P55210, P02791, P29466, P08684, Q9UBT6, O94782, Q9NPD5, Q9Y6L6, n.a. |
| Iupac Name | 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT149, NPT1226, NPT277, NPT109 |
| Xlogp | 3.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Furanoisoflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H12O6 |
| Scaffold Graph Node Bond Level | O=c1oc2cc3occc3cc2cc1-c1ccc2c(c1)OCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PENSQRMNZZWMGV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1052631578947368 |
| Logs | -6.86 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.309 |
| Synonyms | 6-(2-Methoxy-4,5-methylenedioxyphenyl)furocoumarin, 6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g][1]benzopyran-7-one, 9CI, Neorautone, Pachyrhizin, 6-(6-Methoxy-1,3-benzodioxol-5-yl)-7H-furo[3,2-g][1]benzopyran-7-one, 9ci, pachyrhizin |
| Substituent Name | Furanoisoflavonoid skeleton, Linear furanocoumarin, Furanocoumarin, Isoflav-3-enone skeleton, Psoralen, Coumarin, 1-benzopyran, Benzopyran, Benzofuran, Benzodioxole, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Furan, Lactone, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Pachyrrhizin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.9808538 |
| Inchi | InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3 |
| Smiles | COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflav-3-enones |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Begonia Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Neorautanenia Mitis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Oxytropis Kansuensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Pachyrhizus Erosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pachyrrhizus Erosus (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Solanum Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all