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Bufotoxin

PubChem CID: 20054854

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Compound Synonyms Bufotoxin, Vulgarobufotoxin, Regularo-bufotoxin, 464-81-3, Bufotalin 3-suberoylarginine ester, UNII-L30U3VAH5C, L30U3VAH5C, BRN 0077579, BUFOTOXIN [MI], 4-18-00-02557 (Beilstein Handbook Reference), (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid, 5-beta-Bufa-20,22-dienolide, 3-beta,14,16-beta-trihydroxy-, 16-acetate, 3-N(sup 2)-esterwith N(sup 2)-(7-carboxyheptanoyl)-L-arginine, (3.BETA.,5.BETA.,16.BETA.)-16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXYBUFA-20,22-DIENOLIDE, (8-(((3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetoxy-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-8-oxooctanoyl)-L-arginine, ARGININE, N2-(7-CARBOXYHEPTANOYL)-, N2->3-ESTER WITH 3.BETA.,14,16.BETA.-TRIHYDROXY-5.BETA.-BUFA-20,22-DIENOLIDE 16-ACETATE, L-, BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.,16.BETA.)-, (2S)-2-((8-(((3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-8-oxooctanoyl)amino)-5-(diaminomethylideneamino)pentanoic acid, SCHEMBL3412208, AKOS040750930, (3BETA,5BETA,16BETA)-16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXYBUFA-20,22-DIENOLIDE, 5-BETA-BUFA-20,22-DIENOLIDE, 3-BETA,14,16-BETA-TRIHYDROXY-, 16-ACETATE, 3-N(SUP 2)-ESTERWITH N(SUP 2)-(7- CARBOXYHEPTANOYL)-L-ARGININE, ARGININE, N2-(7-CARBOXYHEPTANOYL)-, N2->3-ESTER WITH 3BETA,14,16BETA-TRIHYDROXY-5BETA-BUFA-20,22-DIENOLIDE 16-ACETATE, L-, BUFA-20,22-DIENOLIDE, 16-(ACETYLOXY)-3-((8-(((1S)-4-((AMINOIMINOMETHYL)AMINO)-1-CARBOXYBUTYL)AMINO)-1,8-DIOXOOCTYL)OXY)-14-HYDROXY-, (3BETA,5BETA,16BETA)-
Topological Polar Surface Area 230.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 54.0
Isotope Atom Count 0.0
Molecular Complexity 1530.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Prediction Hob 0.0
Xlogp 2.8
Molecular Formula C40H60N4O10
Prediction Swissadme 0.0
Inchi Key HDTHCLKLBSPBIS-JBXNKDOXSA-N
Fcsp3 0.75
Logs -4.373
Rotatable Bond Count 18.0
Logd 1.781
Compound Name Bufotoxin
Prediction Hob Swissadme 0.0
Exact Mass 756.431
Formal Charge 0.0
Monoisotopic Mass 756.431
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 756.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -4.4448378222222225
Inchi InChI=1S/C40H60N4O10/c1-24(45)53-31-22-40(51)29-14-13-26-21-27(16-18-38(26,2)28(29)17-19-39(40,3)35(31)25-12-15-33(47)52-23-25)54-34(48)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-20-43-37(41)42/h12,15,23,26-31,35,51H,4-11,13-14,16-22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28+,29-,30+,31+,35+,38+,39-,40+/m1/s1
Smiles CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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