Thwaitesixanthone
PubChem CID: 392169
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| Compound Synonyms | Thwaitesixanthone, 4RNI3W6K2R, UNII-4RNI3W6K2R, 55785-61-0, NSC 692216, NSC692216, NSC-692216, DTXSID80204347, 13-Hydroxy-3,3,10,10-tetramethyl-10H-dipyrano(3,2-a:2',3'-i)xanthen-14(3H)-one, 13-Hydroxy-3,3,10,10-tetramethyl-10H-dipyrano(3,2-a:2,3-i)xanthen-14(3H)-one, 10H-DIPYRANO(3,2-A:2',3'-I)XANTHEN-14(3H)-ONE, 13-HYDROXY-3,3,10,10-TETRAMETHYL-, 13-Hydroxy-3,3,10,10-tetramethyl-10H-dipyrano[3,2-a:2,3-i]xanthen-14(3H)-one, 22-hydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one, 22-hydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one, CHEMBL2006383, DTXCID80126838, NCI60_033072 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 22-hydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,10,14,16(21),19-octaen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C23H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGUOCNBOCVGVNB-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.863 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.167 |
| Compound Name | Thwaitesixanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.040229600000001 |
| Inchi | InChI=1S/C23H20O5/c1-22(2)9-7-12-14(27-22)5-6-15-18(12)21(25)19-17(26-15)11-16-13(20(19)24)8-10-23(3,4)28-16/h5-11,24H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2C(=O)C4=C(C5=C(C=C4O3)OC(C=C5)(C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients