methyl (1R,2S,3R,6R,13R,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate
PubChem CID: 101659156
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CC(C)CC3C4CCC2C13CC4 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)/C=C/COC=O)C)))C)C))C)))))C=O)O[C@@H]6CC=CC=O)C=C[C@@]6[C@H]%14[C@H][C@@H]%19O))O)))C)))))C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC1OC(O)CC3C4CCC2C13CO4 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,2S,3R,6R,13R,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H36O12 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=C1)CC1OC(=O)CC3C4CCC2C13CO4 |
| Inchi Key | WLJSEHYSSBQUMT-HEPJHHOPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | dehydrobruceantinol |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C(=O)OC, CC1=C(C)C(=O)C=CC1, CO, COC, COC(C)=O |
| Compound Name | methyl (1R,2S,3R,6R,13R,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadeca-8,11-diene-17-carboxylate |
| Exact Mass | 588.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 588.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H36O12/c1-13(27(4,5)42-15(3)31)10-19(33)41-21-23-29-12-39-30(23,26(37)38-7)24(35)20(34)22(29)28(6)9-8-17(32)14(2)16(28)11-18(29)40-25(21)36/h8-10,18,20-24,34-35H,11-12H2,1-7H3/b13-10+/t18-,20-,21-,22-,23-,24+,28+,29-,30+/m1/s1 |
| Smiles | CC1=C2C[C@@H]3[C@@]45CO[C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)OC(=O)C)([C@H]([C@@H]([C@@H]5[C@]2(C=CC1=O)C)O)O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Reference:ISBN:9788185042138