Glaucarubol 15-isovalerate
PubChem CID: 207235
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| Compound Synonyms | Glaucarubol-15-isovalerate, Glaucarubol 15-isovalerate, Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-15-(3-methyl-1-oxobutoxy)-, 29428-64-6, Isovaleric acid, 4-ester with 1,2,3,3a-beta,4,6a-beta,7,7a-alpha,10,11,11a,11b-alpha-dodecahydro-1-alpha,2-alpha,4-beta,10-alpha,11-beta-pentahydroxy-3-alpha,8,11a-beta-trimethyl-5H-1,11c-beta-(epoxymethano)phenanthro(10,1-bc)pyran-5-one, DTXSID30951950, 1,2,10,11-Tetrahydroxy-3,8,11a-trimethyl-5-oxo-1,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-2H-11c,1-(epoxymethano)phenanthro[10,1-bc]pyran-4-yl 3-methylbutanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | CCCC=O)O[C@H]C=O)O[C@H]C[C@@H]6[C@@H]C)[C@@H]O)[C@][C@@H]6[C@@][C@@H]C%10)C=C[C@@H][C@H]6O))O)))C)))C)))CO7))O)))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3COC24C(CC2CCCCC2C34)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(4S,5R,6R,7R,8R,11R,13S,16S,17S,18S,19S)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-2,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H36O9 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3COC24C(CC2C=CCCC2C34)O1 |
| Inchi Key | GMYKJSSPAJVBRH-ONAYGAPCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | glaucarubol 15-isovalerate, glaucarubol-15-isovalerate |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC, CO, COC, COC(C)=O |
| Compound Name | Glaucarubol 15-isovalerate |
| Exact Mass | 480.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 480.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H36O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)24(31)9-32-25(17)15(33-21(18)30)8-13-11(3)7-14(26)20(29)23(13,5)22(24)25/h7,10,12-15,17-20,22,26,28-29,31H,6,8-9H2,1-5H3/t12-,13+,14+,15-,17-,18-,19-,20-,22+,23-,24+,25?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3C24[C@@H]([C@@]5([C@@H](C3)C(=C[C@@H]([C@H]5O)O)C)C)[C@@]([C@@H]1O)(CO4)O)OC(=O)CC(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172360818; ISBN:9788185042084