Albopilosin H
PubChem CID: 11566162
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| Compound Synonyms | ALBOPILOSIN H, (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo(11.2.1.01,10.04,9)hexadecane-5-carbaldehyde, (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde, CHEMBL458481, 871566-43-7 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,5S,9R,10S,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXYPBEZVRIDTAX-YNDYFHGHSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.483 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.805 |
| Compound Name | Albopilosin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1140280000000007 |
| Inchi | InChI=1S/C20H28O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)C)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Albopilosus (Plant) Rel Props:Source_db:cmaup_ingredients