Isolysergic acid
PubChem CID: 15559956
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| Compound Synonyms | Isolysergic acid, 478-95-5, D-Isolysergic Acid, UNII-27ZA71OH94, 27ZA71OH94, (8alpha)-9,10-Didehydro-6-methylergoline-8-carboxylic acid, ISOLYSERGIC ACID [MI], DTXSID301016843, (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid, Ergoline-8-carboxylic acid, 9,10-didehydro-6-methyl-, (8alpha)-, ERGOLINE-8.ALPHA.-CARBOXYLIC ACID, 9,10-DIDEHYDRO-6-METHYL-, ERGOLINE-8-CARBOXYLIC ACID, 9,10-DIDEHYDRO-6-METHYL-, (8.ALPHA.)-, Iso-lysergic acid diethylamide, SCHEMBL1371966, ZAGRKAFMISFKIO-IINYFYTJSA-N, DTXCID001475036, ERGOMETRINE MALEATE IMPURITY B [EP IMPURITY], Q27254242, (8alpha)-6-methyl-9,10-didehydroergoline-8-carboxylic acid, ERGOLINE-8ALPHA-CARBOXYLIC ACID, 9,10-DIDEHYDRO-6-METHYL-, (6aR,9S)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxylic acid, (4S,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(16),2,9,12,14-pentaene-4-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | CNC[C@H]C=C[C@H]6Ccc[nH]cc5c9ccc6)))))))))))))C=O)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Lysergic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16N2O2 |
| Scaffold Graph Node Bond Level | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 |
| Inchi Key | ZAGRKAFMISFKIO-IINYFYTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isolysergic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CN(C)C, cC(C)=CC, c[nH]c |
| Compound Name | Isolysergic acid |
| Exact Mass | 268.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 268.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14+/m0/s1 |
| Smiles | CN1C[C@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)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 Argyreia Nervosa (Plant) Rel Props:Reference:ISBN:9788172361150