Albopilosin I
PubChem CID: 11494013
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| Compound Synonyms | ALBOPILOSIN I, (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylic acid, (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid, CHEMBL458479, 871566-44-8 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,5S,9S,10S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISUJIZPWBGOLMR-BTMJDVLPSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Albopilosin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2573218000000006 |
| Inchi | InChI=1S/C20H28O5/c1-10-11-5-6-12-18(2)7-4-8-19(3,17(24)25)13(18)9-14(21)20(12,15(10)22)16(11)23/h11-14,16,21,23H,1,4-9H2,2-3H3,(H,24,25)/t11-,12-,13-,14+,16+,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)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