Cyclobuxine D
PubChem CID: 260437
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| Compound Synonyms | Cyclobuxine D, Cyclobuxine, 2241-90-9, UNII-RP83EW60V2, NSC-102244, RP83EW60V2, NSC 91720, NSC-91720, CYCLOBUXINE D [MI], (1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol, CYCLOBUXINE-D, 9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3.beta.,5.alpha.,16.alpha.,20S)-, (3.BETA.,5.ALPHA.,16.ALPHA.,20S)-14-METHYL-3,20-BIS(METHYLAMINO)-4-METHYLENE-9,19-CYCLOPREGNAN-16-OL, 9,19-Cyclo-5-alpha,9-beta-pregnan-16-alpha-ol, 14-methyl-3-beta,20-alpha-bis(methylamino)-4-methylene-, 9,19-Cyclo-5alpha,9beta-pregnan-16alpha-ol, 14-methyl-3beta,20alpha-bis(methylamino)-4-methylene-, 9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3beta,5alpha,16alpha,20S)-, (1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-((1S)-1-(methylamino)ethyl)-7-methylidenepentacyclo(9.7.0.01,3.03,8.012,16)octadecan-14-ol, CHEBI:3999, SCHEMBL4998841, DTXSID101046371, HY-N4080, NSC91720, AKOS040732894, (3beta,5alpha,16alpha,20S)-14-Methyl-3,20-bis(methylamino)-4-methylene-9,19-cyclopregnan-16-ol, DA-72476, FC145223, CS-0032070, NS00094264, AH-034/21167117, Q25110141, 9, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3.beta.,5.alpha.,16.alpha.,20S)-, 3a,12a-dimethyl-7-(methylamino)-1-[1-(methylamino)ethyl]-6-methylenetetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-2-ol, 9,19-Cyclo-5alpha,9beta-pregnan-16alpha-ol, 14-methyl-3beta,20alpha-bis(methylamino)-4-methylene-(8CI), 9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3beta,5alpha,16alpha,20S)-(9CI), 9,9.beta.-pregnan-16.alpha.-ol, 14-methyl-3.beta.,20.alpha.-bis(methylamino)-4-methylene- |
|---|---|
| Topological Polar Surface Area | 44.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C25H42N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSNZFQANPMIOIU-WZBMPAQFSA-N |
| Fcsp3 | 0.92 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Cyclobuxine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.33 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 386.33 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 386.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0567688 |
| Inchi | InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Buxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all