Bruceantarin
PubChem CID: 3084828
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| Compound Synonyms | BRUCEANTARIN, 41451-76-7, NSC 175399, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-benzoyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, Picras-3-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-, 15beta-Benzoyloxy-13,20-epoxy-3,11beta,12alpha-trihydroxy-2,16-dioxopicras-3-en-21-oic acid methyl ester, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-benzoyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate, HY-N10591, NSC175399, NSC-175399, DA-61910, CS-0616219 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)C(CC(C)C4CCCCC4)C4C5CCC(C2C1)C34CC5 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=O)[C@]OC[C@@][C@H]5[C@@H]OC=O)cccccc6))))))))C=O)O[C@@H]6C[C@@H][C@][C@H]%10[C@H][C@@H]%15O))O)))C)CC=O)C=C6C))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)C(OC(O)C4CCCCC4)C4C5CCC(C2C1)C34CO5 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-benzoyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O11 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)C(OC(=O)c4ccccc4)C4C5CCC(C2C1)C34CO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUKVWIYSWDDKKX-QQHLYMAWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.381 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.969 |
| Synonyms | bruceantarin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(O)=C(C)C, CO, COC, COC(C)=O, cC(=O)OC |
| Compound Name | Bruceantarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 542.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.686875553846155 |
| Inchi | InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O |
| Nring | 6.0 |
| 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 Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all