Dehydrotoxicarol
PubChem CID: 5491616
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| Compound Synonyms | Dehydrotoxicarol, 59086-93-0, 7a,13a-Didehydrotoxicarol, 6a,12a-Dehydro-, A-toxicarol, CHEMBL122787, 11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one, 6a,12a-Dehydrotoxicarol, 6a,12a-Dehydro-alpha-toxcarol, 6a,12a-Dehydro-alpha-toxicarol, 6a,12a-Didehydro-alpha-toxcarol, DTXSID70974542, HY-N3718, JCA08693, 3,3-Dimethyl-6-hydroxy-9,10-dimethoxy-3H-bis[1]benzopyrano[3,4-b, BDBM50473404, LMPK12060069, AKOS032948257, FS-8668, DA-52417, CS-0024111, 11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^{3,12.0^{4,9.0^{15,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one, 3,3-Dimethyl-6-hydroxy-9,10-dimethoxy-3H-bis[1]benzopyrano[3,4-b:6',5'-e]pyran-7(13H)-one, 6-Hydroxy-9,10-dimethoxy-3,3-dimethyl-3H-[1]benzopyrano[4',3':5,6]pyrano[2,3-f][1]benzopyran-7(13H)-one |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HDDUSYQWBVKRGV-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -4.293 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.184 |
| Compound Name | Dehydrotoxicarol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.864983866666668 |
| Inchi | InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4)OC)OC)O)C |
| 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