Ingenol 20-hexadecanoate
PubChem CID: 44566860
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| Compound Synonyms | Ingenol 20-hexadecanoate, CHEMBL443348, DA-54322 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCC3CCCC31CCC1CC12 |
| Np Classifier Class | Ingenane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OC=C[C@H][C@H][C@H]C3C)C))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]O)C=C5)C))))C7=O)))C |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCCC3CCCC31CCC1CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6S,9R,10R,12R,14R)-4,5,6-trihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H56O6 |
| Scaffold Graph Node Bond Level | O=C1C2C=CCC3CC=CC13CCC1CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPQZTVYTLWHCAU-JHLCMTBYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8285714285714286 |
| Logs | -4.094 |
| Rotatable Bond Count | 16.0 |
| Logd | 5.482 |
| Synonyms | ingenol-20-hexadecanoate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC(C)=CC, CC(C)=CC, CC(C)=O, CO |
| Compound Name | Ingenol 20-hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 572.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.243227400000001 |
| Inchi | InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(36)41-27-21-25-29-26(33(29,4)5)20-24(3)34(31(25)38)22-23(2)30(37)35(34,40)32(27)39/h21-22,24-26,29-30,32,37,39-40H,6-20H2,1-5H3/t24-,25+,26-,29+,30+,32-,34+,35-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Quinquecostata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all