Aloeresin A
PubChem CID: 5317657
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| Compound Synonyms | Aloeresin A, 74545-79-2, Aloe resin A, Aloeresin A [MI], UNII-73899319HU, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, 73899319HU, 4H-1-Benzopyran-4-one, 7-hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-, 7-Hydroxy-8-(2-O-((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl)-beta-D-glucopyranosyl)-5-methyl-2-(2-oxopropyl)-4H-1-benzopyran-4-one, 2''-O-p-Coumaroylaloesin, CHEBI:81333, HY-N7219, AKOS040734417, MA146490, CS-0105848, C17781, G91421, Q27155272, 4H-1-BENZOPYRAN-4-ONE, 7-HYDROXY-8-(2-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)-5-METHYL-2-(2-OXOPROPYL)-, 7-HYDROXY-8-(2-O-((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)-.BETA.-D-GLUCOPYRANOSYL)-5-METHYL-2-(2-OXOPROPYL)-4H-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCCC1C1CCCC2C(C)CCCC21 |
| Np Classifier Class | Chromones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))OC=O)/C=C/cccccc6))O))))))))))ccO)cccc6ocCC=O)C)))cc6=O)))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCOC1C1CCCC2C(O)CCOC21 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H28O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCOC1c1cccc2c(=O)ccoc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QACRJXSXSVUOFZ-HINKZNOMSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -3.643 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.81 |
| Synonyms | aloeresin a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC, c/C=C/C(=O)OC, c=O, cO, coc |
| Compound Name | Aloeresin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 540.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.1180199435897453 |
| Inchi | InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1 |
| Smiles | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aloe Barbadensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all