Ergosine
PubChem CID: 105137
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| Compound Synonyms | Ergosine, 561-94-4, alpha-Ergosine, EINECS 209-226-6, NSC 122047, BRN 0102152, UNII-6WF908487H, ERGOSINE [MI], 6WF908487H, CHEBI:4823, (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-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, DTXSID50893989, 4-25-00-00961 (Beilstein Handbook Reference), 12'-hydroxy-2'-methyl-5' alpha-(2-methylpropyl)-8 alpha-ergotaman-3',6',18-trione, NSC-122047, (5'alpha)-12'-hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman, (5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-3',6',18-trioxoergotaman, (5'alpha)-12'-hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'-alpha)-, .alpha.-Ergosine, ergosin, (6aR,9R)-N-((1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-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, Ergosine (6CI,7CI,8CI), (5'a)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione, 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3',6',18-trione deriv., Indolo[4,3-fg]quinoline, ergotaman-3',6',18-trione deriv., NSC 122047, a-Ergosine, ergosine, (5'alpha,8alpha)-isomer, Ergosine (Ergoclavine), ergosine monomesylate, (5'alpha)-isomer, ergosine monomesylate, (5'alpha,8alpha)-isomer, SCHEMBL260483, 12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman-, (5.alpha.)-, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'.alpha.)-, DTXCID101324032, NS00080296, 74137-67-0, C09167, Q27106494, (5'a)-12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman, 12'-Hydroxy-5'-isobutyl-2'-methyl-3',6',18-trioxoergotaman-, (5alpha)-, (5'a)-12'-Hydroxy-2'-methyl-5'-(2-methylpropyl)ergotaman-3',6',18-trione, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (5'alpha)-, 209-226-6, Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(2-methylpropyl)-, (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(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | CCC[C@H]C=O)NCCC[C@H]5[C@]N9C=O)[C@]O5)C)NC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5)))))))))))))))))))O))))))))))C |
| Heavy Atom Count | 40.0 |
| 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 | 1140.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-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 | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H37N5O5 |
| Scaffold Graph Node Bond Level | O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1 |
| Inchi Key | NESVMZOPWPCFAU-ZPRCMDFASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ergosine |
| 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 | Ergosine |
| Exact Mass | 547.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.279 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 547.6 |
| 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/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1 |
| Smiles | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(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 Nil (Plant) Rel Props:Reference:ISBN:9788172361150