(+)-trans-Khellactone
PubChem CID: 11436940
Connections displayed (default: 10).
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| Compound Synonyms | (+)-trans-khellactone, Khellactone, trans-(+)-, trans-(+)-Khellactone, T15EPI22YM, UNII-T15EPI22YM, 20516-17-0, (9S,10R)-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-, (9S,10R)-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9S-trans)-, MLS002472925, CHEMBL1452260, HMS2198O12, SMR001397036 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9Y468, Q96QE3, P83916, O89049, Q9NUW8 |
| Iupac Name | (9S,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT864 |
| Xlogp | 0.8 |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKXQUNNSKMWIKJ-YPMHNXCESA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.312 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.109 |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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+/m1/s1 |
| Smiles | CC1([C@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all