16-Hydroxyingenol
PubChem CID: 119057278
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| Compound Synonyms | 16-Hydroxyingenol, 1a,2,5,5a,6,9,10,10a-Octahydro-5,5a,6-trihydroxy-1,4-bis(hydroxymethyl)-1,7,9-trimethyl-1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one (1S-(1a,1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, 1H-2,8a-methanocyclopenta(a)cyclopropa(e)cyclodecen-11-one, 1a,2,5,5a,6,9,10,10a-octahydro-5,5a,6-trihydroxy-1,4-bis(hydroxymethyl)-1,7,9-trimethyl-, (1S-(1a,1aalpha,2beta,5beta,5abeta,6beta,8aalpha,9alpha,10aalpha))-, 52557-29-6, (1S,4S,5R,6R,9S,10R,11S,12R,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo(7.5.1.01,5.010,12)pentadeca-2,7-dien-15-one, (1S,4S,5R,6R,9S,10R,11S,12R,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCC3CCCC31CCC1CC12 |
| Np Classifier Class | Ingenane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | OCC=C[C@H][C@H][C@H][C@]3C)CO)))C[C@H][C@][C@@][C@@H]%10O))O)[C@@H]O)C=C5)C))))C7=O)))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2CCCC3CCCC31CCC1CC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,5R,6R,9S,10R,11S,12R,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1C2C=CCC3CC=CC13CCC1CC12 |
| Inchi Key | AZXGMVPOGCUUJQ-IJGBQYEASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 16-hydroxyingenol |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CC(C)=O, CO |
| Compound Name | 16-Hydroxyingenol |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-9-6-19-10(2)4-13-14(18(13,3)8-22)12(17(19)25)5-11(7-21)16(24)20(19,26)15(9)23/h5-6,10,12-16,21-24,26H,4,7-8H2,1-3H3/t10-,12+,13-,14+,15+,16-,18+,19+,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H]([C@@]2(C)CO)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO |
| 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 Lathyris (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279