Pangelin
PubChem CID: 44144315
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| Compound Synonyms | Pangelin, 33783-80-1, 4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one, 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((2-hydroxy-3-methyl-3-butenyl)oxy)-, (R)-, R-(+)-Pangelin, (R)-4-((2-Hydroxy-3-methylbut-3-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one, MLS002472950, CHEMBL1870203, DTXSID60187447, HMS2198I04, HY-N8131, AKOS040760617, DA-76586, MS-24080, SMR001397058, XP163691, CS-0140178, E87156, 4-{[(2R)-2-hydroxy-3-methylbut-3-en-1-yl]oxy}furo[3,2-g]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.9 |
| 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)cccc6OC[C@@H]C=C)C))O)))))cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q63470 |
| Iupac Name | 4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVMOMQJYQYBMKL-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.342 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.451 |
| Synonyms | 7h-furo(3,2-g)(1)benzopyran-7-one, 4-((2-hydroxy-3-methyl-3-butenyl)oxy)-, (r)-, pangelin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, c=O, cOC, coc |
| Compound Name | Pangelin |
| Prediction Hob Swissadme | 0.0 |
| 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 | -2.5713498380952373 |
| Inchi | InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1 |
| Smiles | CC(=C)[C@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)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 Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all