methyl (1S,4S,8R,10S,11E,14S)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
PubChem CID: 91820698
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| Compound Synonyms | CHEMBL3598080, SCHEMBL16886959 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4S,8R,10S,11E,14S)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXGZCLZZWWAVDP-JAMKAFKBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.106 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.471 |
| Compound Name | methyl (1S,4S,8R,10S,11E,14S)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.251078848275863 |
| Inchi | InChI=1S/C21H18O8/c1-25-15-8-10(3-4-14(15)22)7-12-17-21(29-19(12)24)6-5-11-13(18(23)26-2)9-27-20(28-17)16(11)21/h3-9,11,16-17,20,22H,1-2H3/b12-7+/t11-,16-,17+,20-,21+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/2\[C@H]3[C@@]4(C=C[C@H]5[C@@H]4[C@@H](O3)OC=C5C(=O)OC)OC2=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Lucida (Plant) Rel Props:Source_db:cmaup_ingredients