2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b,9a-dihydroxy-1,1,6,8-tetramethyl-3-((2-methyl-1-oxopropoxy)methyl)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta(E),9aalpha))-
PubChem CID: 6440563
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| Compound Synonyms | 2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b,9a-dihydroxy-1,1,6,8-tetramethyl-3-((2-methyl-1-oxopropoxy)methyl)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta(E),9aalpha))-, 76343-70-9, 12-O-Tigloyl-4-deoxyphorbol 13-isobutyrate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C1CCCC1C3CC3CCC21 |
| Np Classifier Class | Tigliane diterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@@H][C@@H]C)[C@]O)[C@@H]C=CC=O)[C@H]5CC=C[C@H]%10CC%14O)C3C)C))))))COC=O)CC)C)))))))))C)))))))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C1CCCC1C3CC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,6S,10S,14R,15R)-1,13-dihydroxy-4,12,12,15-tetramethyl-8-(2-methylpropanoyloxymethyl)-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H40O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C1CC=CC1C3CC3CCC21 |
| Inchi Key | PZEFJBMBOROTSB-YGZHYBRXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 12-o-tigloyl-4-deoxyphorbol-13-isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(C)=CC, CC1=CCCC1=O, CO, COC(C)=O |
| Compound Name | 2-Butenoic acid, 2-methyl-, 1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b,9a-dihydroxy-1,1,6,8-tetramethyl-3-((2-methyl-1-oxopropoxy)methyl)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aalpha,1bbeta,4abeta,7aalpha,7balpha,8alpha,9beta(E),9aalpha))- |
| Exact Mass | 500.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 500.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H40O7/c1-9-15(4)26(32)36-24-17(6)28(33)20-10-16(5)22(30)19(20)11-18(13-35-25(31)14(2)3)12-21(28)23-27(7,8)29(23,24)34/h9-10,12,14,17,19-21,23-24,33-34H,11,13H2,1-8H3/b15-9+/t17-,19+,20-,21+,23?,24-,28+,29?/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2C4C1(C4(C)C)O)COC(=O)C(C)C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Umbellata (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042114