Symphytine
PubChem CID: 5281754
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| Compound Synonyms | SYMPHYTINE, 22571-95-5, 7-Tiglylretronecine viridiflorate, 7-Tiglyl-9-viridiflorylretronecine, UNII-3K8W67TIDS, 3K8W67TIDS, 7-Tiglyl-9-(-)-viridiflorylretronecine, CHEBI:9375, [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, SYMPHYTINE (IARC), SYMPHYTINE [IARC], [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate, 7-((2,3-Dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 2-methyl-2-butenoate (1R-(1alpha(E),7(2S*,3S*),7abeta))-, (1R,7aR)-7-({[(2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate, 2-BUTENOIC ACID, 2-METHYL-, (1R,7AR)-7-(((2S,3S)-2,3-DIHYDROXY-2-(1-METHYLETHYL)-1-OXOBUTOXY)METHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (2E)-, 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*,3S*),7abeta))-, Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-methylethyl)-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, DTXSID1021297, (1R,7aR)-7-((((2S,3S)-2,3-dihydroxy-2-isopropylbutanoyl)oxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2E)-2-methylbut-2-enoate, DTXCID001297, SCHEMBL3410796, MVWPTZQHBOWRTF-SMLWLWDZSA-N, myoscorpine (7-tigloylintermedine), AKOS040754121, DA-78134, HY-122927, CS-0090469, Q27108367 |
|---|---|
| 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;npass_chem_all;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-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H31NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVWPTZQHBOWRTF-SMLWLWDZSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.872 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.687 |
| Compound Name | Symphytine |
| 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-/m0/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 Symphytum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Symphytum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all