12-Deoxyphorbol 13-palmitate
PubChem CID: 322885
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| Compound Synonyms | 12-Deoxyphorbol 13-palmitate, 12-deoxyphorbol-13-hexadecanoate, 66583-59-3, Baliospermum axillare, 12-deoxyphorbol-13-palmitate, CHEBI:69820, DTXSID30314208, NSC281268, NSC-281268, Q27138161, PHORBOL,12-DEOXY- 13-PALMITATE B807430K057, [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
|---|---|
| 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 | CC1CCC2C1CCCC1C3CC3CCC21 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CCO))C[C@][C@H]7C=CC5=O))C))))O))))))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] hexadecanoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H58O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUVRUINWOFZNJL-IEIRSVMLSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.057 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.791 |
| Synonyms | 12-deoxyphorbol-13-palmitate |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO |
| Compound Name | 12-Deoxyphorbol 13-palmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.423 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 586.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.415394800000001 |
| Inchi | InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(38)42-35-22-26(3)36(41)28(31(35)33(35,4)5)21-27(24-37)23-34(40)29(36)20-25(2)32(34)39/h20-21,26,28-29,31,37,40-41H,6-19,22-24H2,1-5H3/t26-,28+,29-,31-,34-,35+,36-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)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 Baliospermum Solanifolium (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all