Maoesin B, (rel)-
PubChem CID: 50901149
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| Compound Synonyms | Maoesin B, (rel)-, CHEBI:70364, Q27138704 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,5R,7R,8S,9R,10R,11R,12R,15R)-7,9,10,15-tetrahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCFNABVWPGSVJZ-WLYZDMOJSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Maoesin B, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.250244200000001 |
| Inchi | InChI=1S/C22H32O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-18,24-27H,1,4-10H2,2-3H3/t13-,14+,15-,16-,17-,18-,19+,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)[C@H]5O)(OC3)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients