Ergocristine
PubChem CID: 31116
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| Compound Synonyms | Ergocristine, 511-08-0, Ergocrystine, Ergocristin, UNII-3E58HO2T0U, NSC 93743, 3E58HO2T0U, CHEBI:4821, EINECS 208-120-7, ERGOCRISTINE [MI], BRN 0079046, ERGOCRISTINE [WHO-DD], MLS000069350, HSDB 8380, DTXSID40891858, 4-25-00-00966 (Beilstein Handbook Reference), NSC-93743, (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-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, SMR000058447, 5'alpha-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)ergotaman, 12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione, (5'alpha)-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'-alpha)-, Ergotaman-3',6',18-trione,12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a)-, ERGOTAMINE TARTRATE IMPURITY D [EP IMPURITY], ergocrystin, ergokrystin, 2-Hydroxy-2-[1-methylethyl]-5-[phenylmethyl]ergotaman-3,6,18-trione, 12'-Hydroxy-2'-(1-methyl-ethyl)-5'-(phenylmethyl)ergotaman-3'6'18-trione, ergocristine, (5'alpha,8alpha)-isomer, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha)-, (6AR,9R)-N-((2R,5S,10AS,10BS)-5-BENZYL-10B-HYDROXY-3,6-DIOXO-2-(PROPAN-2-YL)OCTAHYDRO-8H-(1,3)OXAZOLO(3,2-A)PYRROLO(2,1-C)PYRAZIN-2-YL)-7-METHYL-4,6,6A,7,8,9-HEXAHYDROINDOLO(4,3-FG)QUINOLINE-9-CARBOXAMIDE, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'.alpha.)-, ERGOTAMINE TARTRATE IMPURITY D (EP IMPURITY), 2-Hydroxy-2-(1-methylethyl)-5-(phenylmethyl)ergotaman-3,6,18-trione, (6aR,9R)-N-((1S,2S,4R,7S)-7-benzyl-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, N-(7-benzyl-2-hydroxy-5,8-dioxo-4-(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-[7-benzyl-2-hydroxy-5,8-dioxo-4-(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, ergocristine sulfate, (5'alpha)-isomer, ergocristine phosphate, (5'alpha)-isomer, ergocristine monomethanesulfonate, (5'alpha), Ergocristine and its salts, ergocristine methanesulfonate, (5'alpha)-isomer, Lopac0_000514, cid_31116, SCHEMBL177877, CHEMBL446315, BDBM30702, ergocristine monomethanesulfonate, (5'alpha,8alpha)-isomer, HEFIYUQVAZFDEE-MKTPKCENSA-N, DTXCID901031279, CCG-204605, FE22781, E-140, EU-0100514, NS00007974, 74137-64-7, C09164, SR-01000075383, Q5385810, SR-01000075383-1, 491D4F3D-1B0B-4E0A-8AB0-0C759A3E8E26, (5'a)-12'-Hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)ergotaman-3',6',18-trione, Ergocrystine, NSC 93743, (6aR,9R)-N-((2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-isopropyl-3,6-dioxooctahydro-2H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide, 208-120-7, 71340-62-0, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'alpha)-(9CI) |
|---|---|
| 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(CC1CC2C3CCCC3C(C)C(CC3CCCCC3)C2C1C)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]Ccccccc6)))))))C=O)N[C@H]6CCC5))))))))O)))CC)C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | OC(NC1OC2C3CCCN3C(O)C(CC3CCCCC3)N2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Lysergic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q92887, Q03164, P10828, B2RXH2, Q16637, P10636, P00352, Q16665, Q962Y6, Q9F4F7, Q194T2, O97447, P15428, P04062, Q96KQ7, Q13951, P08183, P06795, P21447, O75496, Q9NR56, P27695 |
| Iupac Name | (6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-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 | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H39N5O5 |
| Scaffold Graph Node Bond Level | O=C(NC1OC2C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 |
| Inchi Key | HEFIYUQVAZFDEE-MKTPKCENSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | ergocristine, ergocrystine |
| Esol Class | Poorly 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 | Ergocristine |
| Exact Mass | 609.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 609.295 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 609.7 |
| 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/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 |
| Smiles | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)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 Ipomoea Cairica (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114