Khellactone, cis-(+)-
PubChem CID: 455821
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| Compound Synonyms | (+)-cis-Khellactone, 24144-61-4, 15645-11-1, Visnagan, cis-Khellactone, Khellactone, cis-(+)-, cis-(+)-Khellactone, V04P1S3P1A, (9R,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one, (3'R,4'R)-(+)-cis-Khellactone, UNII-V04P1S3P1A, Khellactone, cis-(+/-)-, CHEMBL68727, GAS8L324N7, (9R,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-, (9R,10R)-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R-cis)-, rel-(9R,10R)-9,10-Dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2(8H)-one, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, (9R,10R)-rel-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-, cis-(+/-)-, Rel-(9R,10R)-9,10-dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one, (9R,?10R)?-9,?10-?Dihydro-?9,?10-?dihydroxy-?8,?8-?dimethyl-2H,?8H-?Benzo[1,?2-?b:3,?4-?b']?dipyran-?2-?one, (9R-cis)-9,10-Dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 9,10-Dihydro-9,10-dihydroxy-8,8-dimethyl-2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one Stereoisomer, (3'R,4'R)-(+)-cis-Khellactone, cis-(+)-Khellactone, UNII-GAS8L324N7, MLS002472927, SCHEMBL4743847, HMS2198C16, HY-N3422, BDBM50069687, AKOS040761950, FS-8788, SMR001397038, XK163784, CS-0024188, G89027, 8,8-Dimethyl-9alpha,10alpha-dihydroxy-9,10-dihydro-2H,8H-benzo[1,2-b, (9R,10R)-9,10-dihydroxy-8,8-dimethyl-9H,10H-pyrano[2,3-h]chromen-2-one |
|---|---|
| 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 | O89049, Q9NUW8, O95398, P18031 |
| Iupac Name | (9R,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C14H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKXQUNNSKMWIKJ-DGCLKSJQSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.253 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.9 |
| Compound Name | Khellactone, cis-(+)- |
| 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 Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (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 - 6. Outgoing r'ship
FOUND_INto/from Prionosciadium Watsoni (Plant) Rel Props:Source_db:cmaup_ingredients