Lanceotoxin A
PubChem CID: 441863
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| Compound Synonyms | Lanceotoxin A, 93771-82-5, [(3S,5S,8R,9S,10S,13R,14S,17R)-5-acetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate, C08872, AC1L9BST, CHEBI:6371, DTXSID801118779, AKOS040746989, Q27107175, [(3S,5S,8R,9S,10S,13R,14S,17R)-5-acetoxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate, Bufa-20,22-dienolide, 5-(acetyloxy)-3-[(6-deoxy-L-mannonoyl)oxy]-14-hydroxy-19-oxo-, (3I(2),5I(2))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)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)))))OC=O)[C@@H][C@@H][C@H][C@@H]O)C))O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-5-acetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H44O12 |
| Scaffold Graph Node Bond Level | O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1 |
| Inchi Key | IDZGCABQJKWSHL-GSMIIGJLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | lanceotoxin a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=O, CO, COC(C)=O, c=O, coc |
| Compound Name | Lanceotoxin A |
| Exact Mass | 620.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 620.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H44O12/c1-17(34)25(37)26(38)27(39)28(40)43-20-6-11-30(16-33)22-7-10-29(3)21(19-4-5-24(36)42-15-19)9-13-32(29,41)23(22)8-12-31(30,14-20)44-18(2)35/h4-5,15-17,20-23,25-27,34,37-39,41H,6-14H2,1-3H3/t17-,20-,21+,22-,23+,25-,26+,27+,29+,30-,31-,32-/m0/s1 |
| Smiles | C[C@@H]([C@@H]([C@H]([C@H](C(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)OC(=O)C)O)C5=COC(=O)C=C5)C)C=O)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