Aloinoside B
PubChem CID: 46173998
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| Compound Synonyms | ALOINOSIDE B, 11006-91-0, 10-Deoxyaloinoside D, 11-o-Rhamnosylaloin B, 23W95EU5SK, CHEMBL3617996, (10R)-1,8-Dihydroxy-10-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)-3-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)-9,10-dihydroanthracen-9-one, (10R)-3-(((6-Deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-9(10H)-anthracenone, 9(10H)-Anthracenone, 3-(((6-deoxy-alpha-L-mannopyranosyl)oxy)methyl)-10-beta-D-glucopyranosyl-1,8-dihydroxy-, (10R)-, UNII-23W95EU5SK, CHEBI:81332, DTXSID601318088, BDBM50120490, HY-N12449, DA-50346, TS-09665, CS-0906976, C17780, Q27155271, (10R)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one, (10R)-3-(((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)METHYL)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-9(10H)-ANTHRACENONE, 9(10H)-ANTHRACENONE, 3-(((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)METHYL)-10-.BETA.-D-GLUCOPYRANOSYL-1,8-DIHYDROXY-, (10R)- |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (10R)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | -1.2 |
| Molecular Formula | C27H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUPDVJFRVYWYEV-SGAFVUFDSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -2.861 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.049 |
| Compound Name | Aloinoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 564.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4635480000000016 |
| Inchi | InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aloe Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients