Ergotoxine
PubChem CID: 3084035
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| Compound Synonyms | Ecboline, ERGOTOXINE, Ergotoxin, 8006-25-5, 2'beta-Isopropylergopeptine, (6aR,9R)-N-[(1S,2S,4R)-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, DTXSID90230056, 13GR36R05G, 2J09Y26C6I, 59630-30-7, UNII-13GR36R05G, (6aR,9R)-N-((1S,2S,4R)-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide, ERGOTOXINE [MI], ERGOTOXINE [WHO-DD], UNII-2J09Y26C6I, SCHEMBL3009864, DTXCID90152547, 2'.BETA.-ISOPROPYLERGOPEPTINE, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-, (5'alpha)-, NS00075541, Q27251515, ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-(1-METHYLETHYL)-, (5'.ALPHA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | O=C[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))N[C@@]O[C@@]NC5=O))CC=O)N[C@H]6CCC5))))))))O)))CC)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | OC(NC1OC2C3CCCN3C(O)CN2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Lysergic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6aR,9R)-N-[(1S,2S,4R)-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H33N5O5 |
| Scaffold Graph Node Bond Level | O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 |
| Inchi Key | XLMJRFCCCWFQRE-SJRQCXNHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ergotoxine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, CN1C(=O)[C@](C)(NC(C)=O)O[C@]1(C)O, cC(C)=CC, c[nH]c |
| Compound Name | Ergotoxine |
| Exact Mass | 519.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 519.248 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 519.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1 |
| Smiles | CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@@]2(O1)O)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Bromus Inermis (Plant) Rel Props:Reference:ISBN:9788172360481