Negundoin A
PubChem CID: 46229707
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| Compound Synonyms | NEGUNDOIN A, methyl (2E)-2-((3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane)-2'-ylidene)acetate, methyl (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetate, CHEMBL589343 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFXOQBCVGIFCLI-VSSSNARASA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.534 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.586 |
| Compound Name | Negundoin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.8333558000000005 |
| Inchi | InChI=1S/C22H34O5/c1-14-7-8-17-20(3,4)18(26-15(2)23)10-11-21(17,5)22(14)12-9-16(27-22)13-19(24)25-6/h13-14,17-18H,7-12H2,1-6H3/b16-13+/t14-,17+,18+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC/C(=C\C(=O)OC)/O3)(CC[C@@H](C2(C)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all