Albopilosin J
PubChem CID: 11720463
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| Compound Synonyms | ALBOPILOSIN J, (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-5-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)tetracyclo(11.2.1.01,10.04,9)hexadecan-15-one, (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-15-one, CHEMBL463147, 871566-45-9 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1R,2R,4S,5S,9R,10S,12S,13R,14R,16R)-2,12,16-trihydroxy-5,9,14-trimethyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C26H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQJBEHOGHZETSG-IWHWUFCXSA-N |
| Fcsp3 | 0.9615384615384616 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Albopilosin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.278 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 514.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4704944000000006 |
| Inchi | InChI=1S/C26H42O10/c1-11-17-12(28)7-15-25(3)6-4-5-24(2,14(25)8-16(29)26(15,21(11)33)22(17)34)10-35-23-20(32)19(31)18(30)13(9-27)36-23/h11-20,22-23,27-32,34H,4-10H2,1-3H3/t11-,12+,13-,14-,15+,16-,17-,18-,19+,20-,22-,23-,24-,25-,26+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@H]3[C@@]4(CCC[C@]([C@H]4C[C@H]([C@]3([C@@H]2O)C1=O)O)(C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients