Rotenonone
PubChem CID: 442819
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| Compound Synonyms | Rotenonone, 4439-62-7, 8LO3PH2R0J, (1)Benzopyrano(3,4-b)furo(2,3-h)(1)benzopyran-6,12-dione, 1,2-dihydro-8,9-dimethoxy-2-(1-methylethenyl)-, (R)-, (6R)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione, UNII-8LO3PH2R0J, NSC-219968, NSC 219968, CHEBI:8898, SCHEMBL4740019, DTXSID301110356, LMPK12060070, XR161579, Q27108175, (1)BENZOPYRANO(3,4-B)FURO(2,3-H)(1)BENZOPYRAN-6,12-DIONE, 1,2-DIHYDRO-8,9-DIMETHOXY-2-(1-METHYLETHENYL)-, (2R)-, (2R)-1,2-Dihydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6,12-dione, (2R)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2-dihydrochromeno[3,4-b]furo[2,3-h]chromene-6,12-dione, 16,17-Dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione, NSC 219968, (2R)-1,2-Dihydro-8,9-dimethoxy-2-(1-methylethenyl)[1]benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6,12-dione |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6R)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),9,14,16,18-heptaene-12,21-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWZIPBGXMLRVIC-OAHLLOKOSA-N |
| Fcsp3 | 0.217391304347826 |
| Logs | -7.04 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.956 |
| Compound Name | Rotenonone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.213818000000001 |
| Inchi | InChI=1S/C23H18O7/c1-10(2)15-8-13-14(28-15)6-5-11-20(24)19-12-7-17(26-3)18(27-4)9-16(12)29-23(25)22(19)30-21(11)13/h5-7,9,15H,1,8H2,2-4H3/t15-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients