Agroclavine

Details

• Internal ID: fe482118-9d48-41b6-bbf8-e0e7e5dd2aa8
• Taxonomy: Alkaloids and derivatives > Ergoline and derivatives > Clavines and derivatives
• IUPAC Name: (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
• SMILES (Canonical): CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C
• SMILES (Isomeric): CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
• InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
• InChI Key: XJOOMMHNYOJWCZ-UKRRQHHQSA-N
• Popularity: 251 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₂
• Molecular Weight: 238.33 g/mol
• Exact Mass: 238.146998583 g/mol
• Topological Polar Surface Area (TPSA): 19.00 Ų
• XlogP: 2.60

Synonyms

• 8,9-Didehydro-6,8-dimethylergoline
• (-)-agroclavine
• 548-42-5
• Ergoline, 8,9-didehydro-6,8-dimethyl-
• (5R,10R)-agroclavine
• 6,8-Dimethyl-8,9-didehydroergoline
• AGROCLAVIN
• A8SW57GO7T
• CHEBI:2519
• CHEMBL449081
• NSC93132
• (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline
• CCRIS 2099
• Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-
• EINECS 208-947-3
• NSC 93132
• UNII-A8SW57GO7T
• BRN 0024966
• NSC-93132
• Lopac-A-206
• AGROCLAVINE [MI]
• Biomol-NT_000066
• Lopac0_000128
• 4-23-00-01623 (Beilstein Handbook Reference)
• cid_73484
• MLS001216424
• SCHEMBL183368
• BPBio1_001357
• XJOOMMHNYOJWCZ-UKRRQHHQSA-N
• BDBM50016490
• 8,9-Didehydro-6,8-dimethyl-ergoline
• CCG-204223
• NCGC00015018-01
• NCGC00163164-01
• 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
• (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.26%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	92.64%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.47%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.69%	93.99%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	91.58%	96.42%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.68%	93.40%
CHEMBL228	P31645	Serotonin transporter	88.42%	95.51%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	88.28%	96.39%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	87.17%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	87.01%	93.03%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.42%	96.25%
CHEMBL1951	P21397	Monoamine oxidase A	85.32%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.51%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.32%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.29%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%

Plants that contains it

• Ipomoea corymbosa
• Ipomoea violacea
• Jacquemontia tamnifolia

Cross-Links

• PubChem: 73484
• LOTUS: LTS0158018
• wikiData: Q4694226