| Phytochemical Name : Agroclavine |
| PCNDIDA0037 |
| Pubchem CID : 73484 |
| Molecular formula: C16H18N2 |
| Canonical SMILES : CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C |
Synonymes : Agroclavine|8,9-Didehydro-6,8-dimethylergoline|(-)-agroclavine|548-42-5|CCRIS 2099|Ergoline, 8,9-didehydro-6,8-dimethyl-|(5R,10R)-agroclavine|EINECS 208-947-3|6,8-Dimethyl-8,9-didehydroergoline|NSC 93132|AGROCLAVIN|UNII-A8SW57GO7T|BRN 0024966|A8SW57GO7T|CHEBI:2519|CHEMBL449081|Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-|4-23-00-01623 (Beilstein Handbook Reference)|NSC93132|(6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline|agroclavine-1|NSC-93132|Lopac-A-206|AGROCLAVINE [MI]|Biomol-NT_000066|D03CEZ|Lopac0_000128|cid_73484|MLS001216424|SCHEMBL183368|BPBio1_001357|(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline|BDBM50016490|8,9-Didehydro-6,8-dimethyl-ergoline|CCG-204223|NCGC00015018-01|NCGC00163164-01|LS-64401|SMR000544202|EU-0100128|C09023|SR-01000075354|Q4694226|SR-01000075354-1|7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline|(6aR,10aR)-7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline|7,9-Dimethyl-4,6,6a,7,8,10a-hexahydro-indolo[4,3-fg]quinoline (Agroclavine)|(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(15),3,9,12(16),13-pentaene |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.330 |
| Log Po/w (XLOGP3) : 2.550 |
| Log Po/w (WLOGP) : 2.690 |
| Log Po/w (MLOGP) : 2.790 |
| Log Po/w (SILICOS-IT) : 3.240 |
| Consensus Log Po/w : 2.720 |