Ebracteolatanolide A
PubChem CID: 102004596
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| Compound Synonyms | Ebracteolatanolide A, CHEMBL3746430, FS-8045 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,8S,9R,10R,11R,16R)-9-hydroxy-5,11,15,15-tetramethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDVDGGIHTUCGMX-REKFSXRJSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.275 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.044 |
| Compound Name | Ebracteolatanolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.740728 |
| Inchi | InChI=1S/C20H28O4/c1-10-12-14(23-17(10)22)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15)16(12)24-20/h11,13-16,21H,5-9H2,1-4H3/t11-,13+,14+,15+,16-,19-,20+/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]([C@H]3[C@@]4(CCCC([C@H]4CC[C@@]35[C@@H]2O5)(C)C)C)O)OC1=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients