Myoscorpine
PubChem CID: 6440700
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| Compound Synonyms | Myoscorpine, 82535-76-0, UNII-755V48P1HV, 755V48P1HV, 7-TIGLOYLINTERMEDINE, DTXSID00231837, [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate, 2-Butenoic acid, 2-methyl-, (1R,7aR)-7-(((2S,3R)-2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, (2E)-, DTXCID30154328, (2S,3R)-2,3-Dihydroxy-2-isopropylbutanoic acid [[(7R)-5,6,7,7aalpha-tetrahydro-7beta-[(E)-2-methyl-2-butenoyloxy]-3H-pyrrolizin]-1-ylmethyl] ester, AKOS040734295, Q27266347, 2-BUTENOIC ACID, 2-METHYL-, 7-((2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.(E),7(2S*,3R*),7A.BETA.))-, 2-BUTENOIC ACID, 2-METHYL-, 7-((2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (1R-(1alpha(E),7(2S*,3R*),7Abeta))- |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H31NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVWPTZQHBOWRTF-MVEITQORSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.871 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.367 |
| Compound Name | Myoscorpine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 381.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 381.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9593078000000004 |
| Inchi | InChI=1S/C20H31NO6/c1-6-13(4)18(23)27-16-8-10-21-9-7-15(17(16)21)11-26-19(24)20(25,12(2)3)14(5)22/h6-7,12,14,16-17,22,25H,8-11H2,1-5H3/b13-6+/t14-,16-,17-,20+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients