Ingenol 3,20-dibenzoate
PubChem CID: 442043
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| Compound Synonyms | Ingenol 3,20-dibenzoate, 59086-90-7, Ingenol dibenzoate, CHEBI:5923, CHEMBL2165713, RD4-2174, C09113, [(1S,4S,5S,6R,9S,10R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate, AC1L9C5N, (benzoyloxy-dihydroxy-tetramethyl-oxo-[?]yl)methyl benzoate, Ingenol-3,20-dibenzoate, SCHEMBL18873016, AKOS040754905, NS00093856, Q27106931, 5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-(phenylcarbonyloxymethyl)tetracyclo[7.5.1.0<1,5>.0<10,12>]pentadeca-2,7-dien-4-yl benzoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CC2C3CC3CCC3(CCC(CC(C)C4CCCCC4)C3C1)C2C)C1CCCCC1 |
| Np Classifier Class | Ingenane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | O=Ccccccc6))))))OCC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]OC=O)cccccc6))))))))C=C5)C))))C7=O)))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1CC2C3CC3CCC3(CCC(OC(O)C4CCCCC4)C3C1)C2O)C1CCCCC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | O42275, P81908, n.a. |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-4-benzoyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H36O7 |
| Scaffold Graph Node Bond Level | O=C(OCC1=CC2C(=O)C3(C=CC(OC(=O)c4ccccc4)C3C1)CCC1CC12)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIMKEHNOTHXONN-NXBFFCPZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4411764705882353 |
| Logs | -4.614 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.255 |
| Synonyms | ingenol-3,20-dibenzoate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC(C)=O, CO, cC(=O)OC |
| Compound Name | Ingenol 3,20-dibenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 556.6 |
| 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 |
| Esol | -5.6414463658536596 |
| Inchi | InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33+,34+/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)C5=CC=CC=C5)C)O)O)COC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| 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 Croton Tiglium (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all