Albopilosin D
PubChem CID: 11625073
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| Compound Synonyms | ALBOPILOSIN D, ((1R,2R,4S,5S,9R,10S,13S,15R,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1R,2R,4S,5S,9R,10S,13S,15R,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL458259, 871566-39-1 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4S,5S,9R,10S,13S,15R,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MZFXBPKDPWBFEK-WAYZDHIESA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Albopilosin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4251558 |
| Inchi | InChI=1S/C22H34O5/c1-12-14-6-7-15-21(4)9-5-8-20(3,11-23)16(21)10-17(25)22(15,18(14)26)19(12)27-13(2)24/h14-19,23,25-26H,1,5-11H2,2-4H3/t14-,15-,16+,17+,18+,19+,20+,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1([C@@H]2O)[C@@H](C[C@H]4[C@]3(CCC[C@]4(C)CO)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients