Hayatine
PubChem CID: 626931
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| Compound Synonyms | Hayatine, Bebeerine, (.+/-.)-Bebeerine, (.+/-.)-Curine, Bebeerine, (.+/-.)-, 1.beta.-Tubocurarine, 2'-demethyl-, (.+/-.)-, 6,6'-Dimethoxy-2,2'-dimethyltubocuraran-7',12'-diol, (1.beta.)-, Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-(.+/-.)-, 10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (.+/-.)-, 10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.118,22.027,31.016,34)hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol, (+/-)-Bebeerine, (+/-)-Curine, Bebeerine, (+/-)-, ChemDiv1_024196, HMS655L18, HMS3370C10, AKOS040764504, 1beta-Tubocurarine, 2'-demethyl-, (+/-)-, 6,6'-Dimethoxy-2,2'-dimethyltubocuraran-7',12'-diol, (1beta)-, Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1beta)-(+/-)-, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)dioxacycloeicosino(2,3,4-ij)isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (+/-)- |
|---|---|
| Topological Polar Surface Area | 83.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | 6.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Ethers |
| Molecular Formula | C36H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGZXDRGWBULKFA-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.11 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.886 |
| Compound Name | Hayatine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.585125963636366 |
| Inchi | InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 |
| Smiles | CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diarylethers |
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FOUND_INto/from Astragalus Sempervirens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Buxus Bodinieri (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Buxus Hildebrandtii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Buxus Malaiana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Buxus Natalensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Buxus Rolfei (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Capnoides Sempervirens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Epimedium Sempervirens (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Iberis Sempervirens (Plant) Rel Props:Reference: - 18. Outgoing r'ship
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