Albopilosin C
PubChem CID: 11646838
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| Compound Synonyms | ALBOPILOSIN C, ((1R,2R,4S,5S,9S,10S,12S,13R,15R,16R)-5-formyl-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1R,2R,4S,5S,9S,10S,12S,13R,15R,16R)-5-formyl-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL515844, 871566-38-0 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,4S,5S,9S,10S,12S,13R,15R,16R)-5-formyl-2,12,16-trihydroxy-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Is Pains | False |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KHZOGQHLEYJQTH-XGALNGSSSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Albopilosin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6928504 |
| Inchi | InChI=1S/C22H32O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(17)27)19(11)28-12(2)24/h10,13-19,25-27H,1,5-9H2,2-4H3/t13-,14+,15-,16+,17+,18+,19+,20+,21+,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2[C@H](C[C@@H]3[C@]1([C@@H]2O)[C@@H](C[C@H]4[C@]3(CCC[C@]4(C)C=O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients