Salannal
PubChem CID: 15226770
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| Compound Synonyms | Salannal, 86160-86-3, [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate, CHEMBL4795379 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C34H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOVDKZRXWAATEG-REXVOHEDSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.481 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.486 |
| Compound Name | Salannal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.173430109090912 |
| Inchi | InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@]1([C@H]([C@]3([C@@H]([C@@H]2OC(=O)C)O[C@H]4C3=C([C@@H](C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azadirachta (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Melia Composita (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Reference: