Isolysergol
PubChem CID: 929091
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| Compound Synonyms | Isolysergol, 478-93-3, Ergoline-8-methanol, 9,10-didehydro-6-methyl-, (8alpha)-, DTXSID90197291, ((6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinolin-9-yl)methanol, [(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol, SCHEMBL25042461, DTXCID00119782 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | OC[C@@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Clavines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aR,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18N2O |
| Scaffold Graph Node Bond Level | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 |
| Inchi Key | BIXJFIJYBLJTMK-ZUZCIYMTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isolysergol |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cC(C)=CC, c[nH]c |
| Compound Name | Isolysergol |
| Exact Mass | 254.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.142 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.33 |
| 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/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15+/m0/s1 |
| Smiles | CN1C[C@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO |
| 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