(-)-trans-Khellactone
PubChem CID: 9992853
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| Compound Synonyms | trans-Khellactone, (-)-trans-khellactone, 23458-04-0, 15575-68-5, trans-(-)-Khellactone, CIJ6HK1AGB, (+/-)-trans-Khellactone, Khellactone, trans-(-)-, trans-(+/-)-Khellactone, 17SSV9BI4T, Khellactone, trans-(+/-)-, (9R,10S)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one, (9R,10S)-9,10-Dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R,10S)-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R,10S)-rel-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R-trans)-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, trans-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, trans-(-)-, Rel-(9R,10S)-9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one, UNII-CIJ6HK1AGB, UNII-17SSV9BI4T, MLS002472926, CHEMBL72096, HMS2198O10, AKOS040762443, SMR001397037, XK163681, (9R)-8,8-Dimethyl-9alpha,10beta-dihydroxy-9,10-dihydro-2H,8H-benzo[1,2-b, 2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-2-ONE, 9,10-DIHYDRO-9.ALPHA.,10.BETA.-DIHYDROXY-8,8-DIMETHYL-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9alpha,10beta-dihydroxy-8,8-dimethyl- |
|---|---|
| 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))OC[C@@H][C@H]6O))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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P83916, O89049, Q9NUW8 |
| Iupac Name | (9R,10S)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKXQUNNSKMWIKJ-WCQYABFASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.362 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.114 |
| Synonyms | trans-khellactone |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | (-)-trans-Khellactone |
| 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 |
| 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/t11-,13+/m0/s1 |
| Smiles | CC1([C@@H]([C@H](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 |
| 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 Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyclospermum Leptophyllum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all