Budlein A
PubChem CID: 5281430
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BUDLEIN A, 59481-48-0, CHEBI:3208, CHEMBL1173297, [(2Z,4R,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate, NSC374722, NSC-374722, C09351, DTXSID201099066, BDBM50466117, 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,11-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (3aR-(3aR*,4R*(Z),6R*,10Z,11aR))-, Q27105993, 2-Butenoic acid, 2-methyl-, (3aR,4R,6R,10Z,11aR)-2,3,3a,4,5,6,7,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca[b]furan-4-yl ester, (2Z)- |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2Z,4R,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BMVJFNLJSZHNNS-ZXRHVTAXSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.74 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.17 |
| Compound Name | Budlein A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6406118000000003 |
| Inchi | InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15-,17+,20-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senecio Platyphyllus (Plant) Rel Props:Source_db:cmaup_ingredients