Khellactone
PubChem CID: 253856
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| Compound Synonyms | Khellactone, 518-76-3, cis-Khellactone, UR04OK5S60, 9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one, UNII-UR04OK5S60, NSC77209, (+/-)-cis-Khellactone, NCIOpen2_003994, CHEMBL129702, CHEBI:168011, NSC-77209, NCI60_041702, 6-Chromanacrylic acid,4,5-trihydroxy-2,2-dimethyl-, .delta.-lactone, 9,10-dihydroxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one, 9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-]chromen-2-one, NCGC00384976-01!9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | O=ccccco6)cccc6))OCCC6O))O))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKXQUNNSKMWIKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.216 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.22 |
| Synonyms | Carduben, Visnadine, Visnadin, khellactone |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Khellactone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 262.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.294791884210526 |
| Inchi | InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3 |
| Smiles | CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Angular pyranocoumarins |
| 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 Bupleurum Falcatum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Citrus Tachibana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all