Viteagnusin F
PubChem CID: 44475041
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| Compound Synonyms | VITEAGNUSIN F, ((1R,2'S,3R,3'S,3'aR,4R,4aS,7'aR,8aS)-3',3'a-dihydroxy-2'-methoxy-3,4a,8,8-tetramethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,6'-3,4,5,7a-tetrahydro-2H-furo(2,3-b)pyran)-1-yl) acetate, [(1R,2'S,3R,3'S,3'aR,4R,4aS,7'aR,8aS)-3',3'a-dihydroxy-2'-methoxy-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,6'-3,4,5,7a-tetrahydro-2H-furo[2,3-b]pyran]-1-yl] acetate, CHEMBL2436608, 1206489-93-1 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2'S,3R,3'S,3'aR,4R,4aS,7'aR,8aS)-3',3'a-dihydroxy-2'-methoxy-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,6'-3,4,5,7a-tetrahydro-2H-furo[2,3-b]pyran]-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C23H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSXSRLNHVCOZGT-XFUNCDTHSA-N |
| Fcsp3 | 0.9565217391304348 |
| Logs | -4.351 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.242 |
| Compound Name | Viteagnusin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1955100000000005 |
| Inchi | InChI=1S/C23H38O7/c1-13-12-15(28-14(2)24)16-20(3,4)8-7-9-21(16,5)23(13)11-10-22(26)17(25)18(27-6)29-19(22)30-23/h13,15-19,25-26H,7-12H2,1-6H3/t13-,15-,16+,17-,18+,19+,21+,22-,23-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4([C@@H]([C@H](O[C@H]4O3)OC)O)O)(CCCC2(C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all