Xyloccensin E
PubChem CID: 56680327
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| Compound Synonyms | Xyloccensin E, ((1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo(10.8.1.114,17.01,10.02,7.010,15.014,19)docosan-16-yl) 2-methoxyacetate, [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate, CHEMBL1808138 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COCC=O)O[C@@H][C@]C)[C@@]CC[C@@][C@H][C@]6O[C@@]O9)O[C@]%11C[C@@]%14C)[C@@H][C@@]5[C@@H]%10OC=O)C))))OC=O)C))))OC=O)C))))))))C))))CC=O)O[C@H]6cccoc5))))))))))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,6R,7R,10S,12S,14R,15R,16S,17R,18S,19S,20R)-18,19,20-triacetyloxy-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-16-yl] 2-methoxyacetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H42O15 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBXWLQXJFYLQHO-OPSRHREQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7428571428571429 |
| Logs | -5.044 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.664 |
| Synonyms | xyloccensin e |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC, C[C@@]1(OC)OCCO1, coc |
| Compound Name | Xyloccensin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 702.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.508677200000002 |
| Inchi | InChI=1S/C35H42O15/c1-17(36)43-26-29(5)16-33-30(6,25(29)46-23(40)15-41-8)32-11-10-28(4)21(13-22(39)45-24(28)20-9-12-42-14-20)34(32,50-31(7,48-32)49-33)27(44-18(2)37)35(26,33)47-19(3)38/h9,12,14,21,24-27H,10-11,13,15-16H2,1-8H3/t21-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@]2(C[C@]34[C@]1([C@@H]([C@]56[C@@H]7CC(=O)O[C@H]([C@@]7(CC[C@@]5([C@]3([C@H]2OC(=O)COC)C)O[C@@](O4)(O6)C)C)C8=COC=C8)OC(=O)C)OC(=O)C)C |
| Nring | 8.0 |
| 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 Xylocarpus Moluccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all