Heliosupine
PubChem CID: 5281732
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| Compound Synonyms | HELIOSUPINE, Cynoglossofin, Cynoglossophine, Heliosupin, 32728-78-2, Cynoglossofine, 7-Angelyl-9-echimidinylheliotridine, UNII-XW15Z680DP, CYNOGLOSSOPHIN, XW15Z680DP, NSC 136054, CHEBI:5641, [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, NSC-136054, (1S,7aR)-7-[({(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-1-yl (2Z)-2-methylbut-2-enoate, D-ERYTHRO-PENTITOL, 1,5-DIDEOXY-4-C-METHYL-3-C-((((1S,7AR)-2,3,5,7A-TETRAHYDRO-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)-1H-PYRROLIZIN-7-YL)METHOXY)CARBONYL)-, DTXSID501020054, (1S,7aR)-7-((((2S)-2,3-dihydroxy-2-((1S)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolo(1,2-a)pyrrol-1-yl (2Z)-2-methylbut-2-enoate, HELIOSUPINE [MI], DTXCID701477902, GLXC-17471, DA-64094, 1ST163491, HY-124140, CS-0084459, NS00094179, Q27106842, 2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxy)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester (VAN) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC=O)O[C@H]CCN[C@@H]5C=CC5))COC=O)[C@@]CO)C)C))[C@@H]O)C))O)))))))))))))/C |
| Heavy Atom Count | 28.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H31NO7 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | HRSGCYGUWHGOPY-UKLMUADPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | heliosupine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Heliosupine |
| Exact Mass | 397.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 397.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,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)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Supinum (Plant) Rel Props:Reference:ISBN:9788185042053