Viteagnusin I
PubChem CID: 73349491
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| Compound Synonyms | VITEAGNUSIN I, CHEBI:91270, (1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate, ((1R,3R,4R,4aS,8aS)-4-hydroxy-4-(2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl)-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) acetate, (1R,2R,2''R,4R,4as,5's,8as)-2''-methoxy-2,5,5,8a-tetramethyl-5''-oxo-octahydro-2H-dispiro(naphthalene-1,2':5',3''-bis(oxolane))-4-yl acetic acid, (1R,2R,2''R,4R,4as,5's,8as)-2''-methoxy-2,5,5,8a-tetramethyl-5''-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetic acid, (1R,3R,4R,4aS,8aS)-4-hydroxy-4-(2-(2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl)-3,4a,8,8-tetramethyldecahydronaphthalen-1-yl acetate, [(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate, CHEMBL2436599, Q27163176 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C22H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHDFOHJIRGVVGC-XEBAKSHNSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.895 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.363 |
| Compound Name | Viteagnusin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 394.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 394.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9908496000000007 |
| Inchi | InChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3O)O)(CCCC2(C)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all