Ergocornine
PubChem CID: 73453
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| Compound Synonyms | Ergocornine, 564-36-3, Ergocornin, EINECS 209-272-7, NSC 407316, BRN 0078784, CHEBI:4820, MLS000069342, UNII-7W36B25464, ERGOCORNINE [MI], SMR000058938, 7W36B25464, 12'-Hydroxy-2',5'-alpha-bis(1-methylethyl)ergotaman-3',6',18-trione, 4-25-00-00963 (Beilstein Handbook Reference), NSC-407316, 12'-hydroxy-2',5'alpha-bis(1-methylethyl)ergotaman-3',6',18-trione, 12'-hydroxy-3',6',18-trioxo-2',5'alpha-di(propan-2-yl)ergotaman, Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'-alpha)-, Ergocorninin, Ergocorine phosphate, (5'alpha)-12'-Hydroxy-2',5'-bis(1-methylethyl)ergotaman-3',6',18-trione, Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'alpha)-, (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(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, Ergocornine, (5'alpha,8alpha)-isomer, (6aR,9R)-N-((1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(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, N-(2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide, N-[2-hydroxy-5,8-dioxo-4,7-bis(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide, regid856021, Opera_ID_1715, Biomol-NT_000006, Ergocornine, >95%, solid, SCHEMBL78984, cid_73453, MLS001076288, BPBio1_001133, 12'-Hydroxy-2',5'-.alpha.-bis(1-methylethyl)ergotaman-3',6',18-trione, CHEMBL1385840, BDBM30709, DTXSID40971841, (5'.alpha.)-12'-Hydroxy-2',5'-bis(1-methylethyl)ergotaman-3',6',18-trione, Ergotaman-3',6',18-trione, 12'-hydroxy-2',5'-bis(1-methylethyl)-, (5'.alpha.)-, HMS2232G14, FE30655, Ergocornine phosphate, (5'alpha)-isomer, 1ST40245, 74137-65-8, Ergocornine methyl sulfate, (5'alpha)-isomer, C09162, Ergocornine methanesulfonate, (5'alpha)-isomer, Ergocornine 2-maleate (1:1), (5'alpha)-isomer, Ergocornine 2-maleate (2:1), (5'alpha)-isomer, Ergocornine monomethanesulfonate, (5'alpha)-isomer, Q5385809, BRD-K19360254-001-01-3, Ergocornine monomethanesulfonate, (5'alpha,8alpha)-isomer, 12'-Hydroxy-2',5'a-bis(1-methylethyl)ergotaman-3',6',18-trione, 12'-Hydroxy-2',5'-a-bis(1-methyl-ethyl)ergotaman-3',6',18-trione, 12'-Hydroxy-2',5'a-bis(1-methylethyl)-8a-ergotaman-3',6',18-trione, 12'-Hydroxy-2',5'I+--bis(1-methylethyl)ergotaman-3',6',18-trione, 18702-76-6, 209-272-7, 34641-17-3 |
|---|---|
| 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))[C@@H]CC)C))C=O)N[C@H]6CCC5))))))))O)))CC)C |
| Heavy Atom Count | 41.0 |
| 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 | 1170.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(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 | 2.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H39N5O5 |
| Scaffold Graph Node Bond Level | O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 |
| Inchi Key | UJYGDMFEEDNVBF-OGGGUQDZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ergocornine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CN(C)C(C)=O, C[C@@]1(NC(C)=O)O[C@](C)(O)N(C)C1=O, cC(C)=CC, c[nH]c |
| Compound Name | Ergocornine |
| Exact Mass | 561.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 561.295 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 561.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 |
| Smiles | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O |
| 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 Ipomoea Cairica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114