Vitetrifolin D
PubChem CID: 11015016
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| Compound Synonyms | VITETRIFOLIN D, CHEBI:91266, 351427-18-4, (1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-en-1-yl)-3,4,8,8-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,2-diyl diacetate, [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate, ((1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl) acetate, CHEMBL2436600, DTXSID701317269, Q27163172 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSGVRMXIAILPPO-FWPWNEHFSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.393 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.029 |
| Compound Name | Vitetrifolin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.466090600000001 |
| Inchi | InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C2=C([C@]1(C)CCC(C)(C=C)O)CCCC2(C)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (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 - 3. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all