Ingenol-3,5,20-triacetate
PubChem CID: 65377
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ingenol triacetate, Ingenol-3,5,20-triacetate, Ingenol 3,5,20-triacetate, 30220-45-2, UNII-JJ7S550U27, BRN 2230536, JJ7S550U27, 3,5,20-TRI-O-ACETYLINGENOL, [(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-diacetyloxy-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate, 1H-2,8a-Methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-4-(hydroxymethyl)-1,1,7,9-tetramethyl-5,5a,6-trihydroxy-, 4,5,6-triacetate, (1ar,2S,5R,5ar, 6S,8as,9R,10aR)-, RD 3-2118, 1H-2,8A-METHANOCYCLOPENTA(A)CYCLOPROPA(E)CYCLODECEN-11-ONE, 5,6-BIS(ACETYLOXY)-4-((ACETYLOXY)METHYL)-1A,2,5,5A,6,9,10,10A-OCTAHYDRO-5A-HYDROXY-1,1,7,9-TETRAMETHYL-, (1AR,2S,5R,5AR,6S,8AS,9R,10AR)-, ((1S,4S,5R,6R,9S,10R,12R,14R)-4,6-diacetyloxy-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo(7.5.1.01,5.010,12)pentadeca-2,7-dienyl)methyl acetate, 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-, 4,5,6-triacetate, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-, 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 5,6-bis(acetyloxy)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-1,1,7,9-tetramethyl-, [1aR-(1a.alpha.,2.alpha.,5.beta.,5a.beta.,6.beta.,8a.alpha.,9.alpha.,10a.alpha.)]-, Ingenol triacetic acid, Ingenol, 3,5,20-triacetate, SCHEMBL2038691, DTXSID50952601, 1H-2,8a-Methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-4-(hydroxymethyl)-1,1,7,9-tetramethyl-5,5a,6-trihydroxy-, 4,5,6-triacetate, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-, 1H-2,8a-Methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-4-(hydroxymethyl)-1,1,7,9-tetramethyl-, 4,5,6-triacetate, (1aR,2S,5R,5aR,6S,8aS,9R,10aR)-, RD3-2118, Q27281531, 1H-2,8a-Methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 5,6-bis(acetyloxy)-4-((acetyloxy)methyl)-1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-1,1,7,9-tetramethyl-, (1aR-(1aalpha,2alpha,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, 1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecen-11-one, 5,6-bis(acetyloxy)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a-hydroxy-1,1,7,9-tetramethyl-, (1aR,2S,5R,5aR,6S,8aS,10aR)-, 4-[(Acetyloxy)methyl]-5a-hydroxy-1,1,7,9-tetramethyl-11-oxo-1a,2,5,5a,6,9,10,10a-octahydro-1H-2,8a-methanocyclopenta[a]cyclopropa[e][10]annulene-5,6-diyl diacetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCC3CCCC31CCC1CC12 |
| Np Classifier Class | Ingenane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | CC=O)OCC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10OC=O)C))))O)[C@@H]OC=O)C)))C=C5)C))))C7=O)))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCCC3CCCC31CCC1CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-4,6-diacetyloxy-5-hydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O8 |
| Scaffold Graph Node Bond Level | O=C1C2C=CCC3CC=CC13CCC1CC12 |
| Inchi Key | IMTIXJBINQBHFH-JETAQZOISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ingenol triaceate, ingenol triacetate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC(C)=O, CO, COC(C)=O |
| Compound Name | Ingenol-3,5,20-triacetate |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H34O8/c1-12-10-25-13(2)8-19-20(24(19,6)7)18(21(25)30)9-17(11-32-14(3)27)23(34-16(5)29)26(25,31)22(12)33-15(4)28/h9-10,13,18-20,22-23,31H,8,11H2,1-7H3/t13-,18+,19-,20+,22+,23-,25+,26-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)OC(=O)C)COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Neriifolia (Plant) Rel Props:Reference:ISBN:9788172360818 - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9788185042114