Marinobufagenin
PubChem CID: 11969465
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| Compound Synonyms | Marinobufagenin, Marinobufagin, 470-42-8, Marinobufogenin, MARCINOBUFAGIN, UNII-3KBT25GV2B, 3KBT25GV2B, 5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one, NSC 234205, NSC-234205, DTXSID5041063, CHEBI:146151, (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide, 3-beta,5-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide, 3beta,5-dihydroxy-5beta,15beta-14,15-epoxybufa-20,22-dienolide, 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,5-dihydroxy-, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5-DIHYDROXY-14,15-beta-EPOXY-, MBG, 5-((1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-6-yl)pyran-2-one, 5-(14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadecan-6-yl)-2H-pyran-2-one, 5-{14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl}-2H-pyran-2-one, SCHEMBL1483986, 3-.beta.,5-Dihydroxy-14,15-.beta.-epoxy-5-.beta.-bufa-20,22-dienolide, 5.beta.-Bufa-20,22-dienolide, 14,15.beta.-epoxy-3.beta.,5-dihydroxy-, DTXCID3021063, 5-.beta.-Bufa-20,22-dienolide, 3-.beta.,5-dihydroxy-14,15-.beta.-epoxy-, Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.)-, HY-N6574, NSC234205, AKOS040760543, FM167440, MS-26813, CS-0034270, C20036, G17173, Q6764468, 5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,5-dihydroxy-, (3beta,5beta,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide, Bufa-20, 14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.)-, Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-, (3beta,5beta,15beta)- |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C24H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JMNQTHQLNRILMH-OBBGIPBRSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.116 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.216 |
| Compound Name | Marinobufagenin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1834964482758625 |
| Inchi | InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Microlepia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients