[1,6,7-Trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
PubChem CID: 322886
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| Compound Synonyms | NSC281269, 66583-64-0, DTXSID90314209, Deoxy-5.beta.-hydroxyphorbol myristate, NSC-281269, PHORBOL,12-DEOXY-5B-HYDROXY-13-MYRISTATE B807430K076 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCCC1C3CC3CCC21 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | CCCCCCCCCCCCCC=O)OCCCC)CCC6C7C)C)))C=CCO))CCC7C=CC5=O))C))))O))O)))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H54O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Inchi Key | OQSMWUIBHRHHMP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | 12-deoxy-5beta-hydroxyphorbol-13-myristate |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CCCC1=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | [1,6,7-Trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate |
| Exact Mass | 574.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 574.8 |
| 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 |
| Inchi | InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-32-20-23(3)33(39)25(28(32)31(32,4)5)19-24(21-35)30(38)34(40)26(33)18-22(2)29(34)37/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3 |
| Smiles | CCCCCCCCCCCCCC(=O)OC12CC(C3(C(C1C2(C)C)C=C(C(C4(C3C=C(C4=O)C)O)O)CO)O)C |
| 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 Baliospermum Solanifolium (Plant) Rel Props:Reference:ISBN:9788171360536