Bruceolide
PubChem CID: 99531
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| Compound Synonyms | BRUCEOLIDE, 25514-28-7, CHEBI:65529, NSC 238185, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate, Methyl (11beta,12alpha,15beta)-13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxopicras-3-en-21-oate, Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-, methyl (11beta,12alpha,15beta)-3,11,12,15-tetrahydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate, Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12,15-tetrahydroxy-2,16-dioxo-, methyl ester,(11beta,12alpha,15beta)-, methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo(12.5.0.01,6.02,17.08,13)nonadec-9-ene-17-carboxylate, CHEMBL140588, DTXSID30948401, YLWQKYSDNGHLAO-PWRINDRCSA-N, Q27133978 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4C5CCC(C2C1)C34CC5 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=O)[C@]OC[C@@][C@H]5[C@@H]O)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 | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4C5CCC(C2C1)C34CO5 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| 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)-3,10,15,16-tetrahydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Is Pains | False |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H26O10 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4C5CCC(C2C1)C34CO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLWQKYSDNGHLAO-PWRINDRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.275 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.484 |
| Synonyms | bruceolide |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(O)=C(C)C, CO, COC, COC(C)=O |
| Compound Name | Bruceolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.153 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 438.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 438.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.7206598000000004 |
| Inchi | InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/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)O)(OC5)C(=O)OC)O)O)C)O |
| Nring | 5.0 |
| 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 Asplenium Normale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carpobrotus Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Castanea Crenata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Centrolobium Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ceratophyllum Submersum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lippia Carviodora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Myrica Nana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Psilostrophe Cooperi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Sideritis Tragoriganum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Solanum Jamaicense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all