12,20-Dideoxyphorbol-13-isobutyrate
PubChem CID: 6453474
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| Compound Synonyms | 12,20-Dideoxyphorbol-13-isobutyrate, 57379-43-8, Propanoic acid, 2-methyl-, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-1,1,3,6,8-pentamethyl-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9aalpha))-, DTXSID00972879, 4a,7b-Dihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylpropanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCCC1C3CC3CCC21 |
| Np Classifier Class | Tetracyclic diterpenoids, Tigliane diterpenoids |
| Deep Smiles | O=CCC)C))O[C@@]C[C@@H]C)[C@][C@H][C@@H]6C7C)C)))C=CC)C[C@][C@H]7C=CC5=O))C))))O))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-4,8,12,12,15-pentamethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H34O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Inchi Key | BXSZDBKFCLUDHC-LPXZGXEUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 12,20-dideoxyphorbol-13-isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO |
| Compound Name | 12,20-Dideoxyphorbol-13-isobutyrate |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H34O5/c1-12(2)20(26)29-23-11-15(5)24(28)16(18(23)21(23,6)7)8-13(3)10-22(27)17(24)9-14(4)19(22)25/h8-9,12,15-18,27-28H,10-11H2,1-7H3/t15-,16+,17-,18-,22-,23+,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)C)O)C)O)OC(=O)C(C)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 Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9788185042138