Ingenol 2,4,6,8,10-tetradecapentaenoate
PubChem CID: 6442562
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ingenol 2,4,6,8,10-tetradecapentaenoate, 42483-56-7 |
|---|---|
| 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 | CCC/C=C/C=C/C=C/C=C/C=C/C=O)OCC=CCC5O)CO)C=CCC7=O))CCCC%10C)))C3C)C))))))CO)))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCCC3CCCC31CCC1CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4E,6E,8E,10E)-tetradeca-2,4,6,8,10-pentaenoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H44O6 |
| Scaffold Graph Node Bond Level | O=C1C2C=CCC3CC=CC13CCC1CC12 |
| Inchi Key | XFAWWGCMJACTJT-YUKCMHQISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 2,4,6,8,10-tetradecapentaenoate ingenol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C=C/C=C/C=C/C=C/C(=O)OC, CC(C)=O, CC=C(C)C, CO |
| Compound Name | Ingenol 2,4,6,8,10-tetradecapentaenoate |
| Exact Mass | 548.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 548.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 5.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C34H44O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)40-31-22(2)20-33-23(3)18-26-28(32(26,4)5)25(30(33)38)19-24(21-35)29(37)34(31,33)39/h8-17,19-20,23,25-26,28-29,31,35,37,39H,6-7,18,21H2,1-5H3/b9-8+,11-10+,13-12+,15-14+,17-16+ |
| Smiles | CCC/C=C/C=C/C=C/C=C/C=C/C(=O)OC1C(=CC23C1(C(C(=CC(C2=O)C4C(C4(C)C)CC3C)CO)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 5.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042084