Nodakenetin
PubChem CID: 26305
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| Compound Synonyms | Nodakenetin, 495-32-9, (-)-Marmesin, Nodakenitin, (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one, PKL4EW8LPQ, (R)-2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one, (2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, (R)-2-(2-Hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one, Nodakenetic, Prangeferol, NANI, NODAKATIN, UNII-PKL4EW8LPQ, MLS001163827, (R)-(-)-NODAKENETIN, CHEMBL1464240, CHEBI:49083, DTXSID00964239, CHEBI:132623, HMS2871G16, HY-N2276, s3245, (2R)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one, AKOS016023681, AC-35120, DA-56239, MS-23485, SMR000539229, CS-0019605, C09278, Q27121472, 2-(2-Hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one, (R,S)-2-(1-Hydroxy-1-methyl-ethyl)-2,3-dihydro-furo[3,2-g]chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (R)-, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, (-)-, 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, (2R)-, 7H-Furo[3,2g][1]-benzopyran-7-one, (-2,3-dihydro-2-(1-hydroxy-1-hydroxymethylethyl)-, (R) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cccc6)C[C@@H]O5)CO)C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Nodakenetic, also known as (-)-marmesin or marmesin, (R)-isomer, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Nodakenetic is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nodakenetic can be found in wild celery, which makes nodakenetic a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O15118, P04062, P04637, Q96QE3, Q9UNA4, P08659, O89049, P17405, P38398, P01215, O94782, Q9NR56 |
| Iupac Name | (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT538 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWYSBEAFFPBAQU-GFCCVEGCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -2.648 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.778 |
| Synonyms | (-)-marmesin, nodakenetin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Nodakenetin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| 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 | -1.8505355111111108 |
| Inchi | InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 |
| Smiles | CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O |
| Nring | 3.0 |
| 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 Acutiloba (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 Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Chloroxylon Swietenia (Plant) Rel Props:Reference:ISBN:9788172360481 - 10. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Hansenia Forbesii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Herpestis Monniera (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Limnophila Indica (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ostericum Grosseserratum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Piper Officinarum (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Skimmia Arborescens (Plant) Rel Props:Source_db:npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Zanthoxylum Spinosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all