Setoclavine
PubChem CID: 11482216
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| Compound Synonyms | Setoclavine, 519-12-0, UNII-UE9HT9P885, UE9HT9P885, Ergolin-8-ol, 9,10-didehydro-6,8-dimethyl-, (8alpha)-, (6aR,9S)-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol, Setocalavine, SETOCLAVIN, DTXSID301256140, J13.979C, NS00094406, (8alpha)-9,10-Didehydro-6,8-dimethylergolin-8-ol, Q15633928, 9,10-DIDEHYDRO-6,8-DIMETHYLERGOLIN-8.ALPHA.-OL, ERGOLIN-8.ALPHA.-OL, 9,10-DIDEHYDRO-6,8-DIMETHYL-, ERGOLIN-8-OL, 9,10-DIDEHYDRO-6,8-DIMETHYL-, (8.ALPHA.)- |
|---|---|
| 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 | CNC[C@@]C)O)C=C[C@H]6Ccc[nH]cc5c9ccc6 |
| 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 | 421.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,9S)-7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18N2O |
| Scaffold Graph Node Bond Level | C1=C2c3cccc4[nH]cc(c34)CC2NCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGVUWLLRNRBDAY-ZBFHGGJFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.375 |
| Logs | -1.791 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.941 |
| Synonyms | setoclavine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cC(C)=CC, c[nH]c |
| Compound Name | Setoclavine |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -3.1029909157894733 |
| Inchi | InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3/t14-,16+/m1/s1 |
| Smiles | C[C@]1(CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O |
| Nring | 4.0 |
| 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 Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Karwinskia Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Prunus Avium (Plant) Rel Props:Source_db:npass_chem_all