DL-Praeruptorin A
PubChem CID: 10023029
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| Compound Synonyms | DL-Praeruptorin A, CHEMBL72191, 73069-25-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C/C=C/C=O)O[C@@H][C@H]OC=O)C)))ccOC6C)C)))cccc6oc=O)cc6))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O7 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XGPBRZDOJDLKOT-CCGSVPMNSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.715 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.456 |
| Synonyms | isopteryxin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, c=O, cOC, coc |
| Compound Name | DL-Praeruptorin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0897657142857144 |
| Inchi | InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
| Nring | 3.0 |
| 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 Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Selinum Vaginatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:ISBN:9788185042114