Lanceotoxin B
PubChem CID: 441864
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| Compound Synonyms | Lanceotoxin B, 93802-98-3, C08873, [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate, [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate, AC1L9BSW, ((3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-5-yl) acetate, ((3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-5-yl) acetate, (1S,2S,5S,7S,10R,11S,14S,15R)-2-Formyl-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)tetracyclo(8.7.0.0,.0,)heptadecan-7-yl acetic acid, (1S,2S,5S,7S,10R,11S,14S,15R)-2-Formyl-11-hydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-7-yl acetic acid, CHEBI:6372, DTXSID20917909, Q27107177, 5-(Acetyloxy)-3-[(6-deoxyhexopyranosyl)oxy]-14-hydroxy-19-oxobufa-20,22-dienolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)CC1 |
| Np Classifier Class | Bufadienolides |
| Deep Smiles | O=C[C@]CC[C@@H]C[C@]6CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))OC=O)C)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O11 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)co1 |
| Inchi Key | IKNIMVNUBXHADS-YGGZPGJKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lanceotoxin b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=O, CO, CO[C@@H](C)OC, c=O, coc |
| Compound Name | Lanceotoxin B |
| Exact Mass | 604.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 604.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H44O11/c1-17-25(36)26(37)27(38)28(41-17)42-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(35)40-15-19)9-13-32(29,39)23(22)8-12-31(30,14-20)43-18(2)34/h4-5,15-17,20-23,25-28,36-39H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,28-,29+,30-,31-,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)OC(=O)C)O)C6=COC(=O)C=C6)C)C=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Kalanchoe Laciniata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Kalanchoe Lanceolata (Plant) Rel Props:Reference:ISBN:9788185042138