Apterin
PubChem CID: 57459455
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| Compound Synonyms | Apterin, 53947-89-0, (8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one, (8S,9R)-9-hydroxy-8-(2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-2-yl)-8,9-dihydrofuro(2,3-h)chromen-2-one, DTXSID10726668, CHEBI:176055, AKOS032949126, FS-8143, DA-71003, XA163810, HY-130787, CS-0113416, NS00094644, Q4782227, (8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrouro[2,3-h]chromen-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CC(CCC4CCCCC4)CC3C2C1 |
| Np Classifier Class | Furocoumarins |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]Occ[C@H]5O))coc=O)ccc6cc%10))))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OC(COC4CCCCO4)CC3C2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9R)-9-hydroxy-8-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O10 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CC(COC1CCCCO1)O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALEQYOXVXJKFOM-KTZZUYPUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.55 |
| Rotatable Bond Count | 4.0 |
| Synonyms | apterin |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c=O, cOC, coc |
| Compound Name | Apterin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.8915590666666671 |
| Inchi | InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1 |
| Smiles | CC(C)([C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Heracleum Nepalense (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Heracleum Thomsonii (Plant) Rel Props:Reference:ISBN:9788185042084 - 7. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all