Abrusoside A
PubChem CID: 6857683
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| Compound Synonyms | Abrusoside A, CHEBI:2364, (1S,3R,6S,7S,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid, (22S,24Z)-3beta-(beta-D-glucopyranosyloxy)-26-oxo-22,26-epoxy-9beta,19-cyclolanost-24-en-28-oic acid, (1S,3R,6S,7S,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid, (1S,3R,6S,7S,8R,11S,12S,15S,16R)-7,12,16-Trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)pentacyclo(9.7.0.0,.0,.0,)octadecane-7-carboxylate, (1S,3R,6S,7S,8R,11S,12S,15S,16R)-7,12,16-Trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0,.0,.0,]octadecane-7-carboxylate, CHEMBL471718, CJHYXUPCGHKJOO-AYOTXDKCSA-N, GLXC-25597, LMST01100009, 3-O-beta-D-glucopyranosyl-abrusogenin, Q27105641 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC24CC25CCC(CC2CCCCC2)CC5CCC34)C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@@][C@H][C@]6C)C=O)O)))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H][C@@H]CC=CC=O)O6))C)))))C))))))C))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,3R,6S,7S,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H54O10 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJHYXUPCGHKJOO-AYOTXDKCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 6.0 |
| Synonyms | abrusoside a, abrusoside-a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC1=CCCOC1=O, CO, CO[C@@H](C)OC |
| Compound Name | Abrusoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 646.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.7806716000000025 |
| Inchi | InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)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 Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all