Agroclavine
PubChem CID: 73484
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| Compound Synonyms | Agroclavine, 8,9-Didehydro-6,8-dimethylergoline, 548-42-5, (-)-agroclavine, CCRIS 2099, Ergoline, 8,9-didehydro-6,8-dimethyl-, (5R,10R)-agroclavine, UNII-A8SW57GO7T, EINECS 208-947-3, 6,8-Dimethyl-8,9-didehydroergoline, A8SW57GO7T, NSC 93132, BRN 0024966, CHEBI:2519, AGROCLAVINE [MI], AGROCLAVIN, CHEMBL449081, Indolo(4,3-fg)quinoline, 4,6,6a,7,8,10a-hexahydro-7,9-dimethyl-, 4-23-00-01623 (Beilstein Handbook Reference), (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline, NSC-93132, 8,9-Didehydro-6,8-dimethyl-ergoline, (6aR,10aR)-7,9-dimethyl-4,6,6a,7,8,10a-hexahydroindolo[4,3-fg]quinoline, NSC93132, agroclavine-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), DTXSID10970144, 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-4,6,6a,7,8,10a-hexahydroindolo(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), 4,6-dimethyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),3,9,12,14-pentaene, 4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaene, Lopac-A-206, (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo(7.6.1.02,7.012,16)hexadeca-1(16),3,9,12,14-pentaen-6-ium, (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),3,9,12,14-pentaen-6-ium, Biomol-NT_000066, Lopac0_000128, cid_73484, MLS001216424, SCHEMBL183368, BPBio1_001357, DTXCID80223836, XJOOMMHNYOJWCZ-UKRRQHHQSA-N, BDBM50016490, CCG-204223, NCGC00015018-01, NCGC00163164-01, SMR000544202, DB-220020, HY-135525, EU-0100128, NS00010530, C09023, SR-01000075354, Q4694226, SR-01000075354-1, (2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0?,?.0??,??]hexadeca-1(15),3,9,12(16),13-pentaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC2C31 |
| Np Classifier Class | Ergot alkaloids |
| Deep Smiles | CC=C[C@H][C@H]NC6)C))Cccc6cccc6[nH]c9 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Ergoline and derivatives |
| Scaffold Graph Node Level | C1CNC2CC3CNC4CCCC(C2C1)C34 |
| Classyfire Subclass | Clavines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 375.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P20288, P28565, P14842, Q03164, P10636, P00352, Q9XUB2, Q962Y6, P97697, P00811, P10635, G5EF15, Q99816, Q96KQ7, P11473, O95149, Q14145, O89049, P39748, Q8IUX4, O94925, Q99700, Q13526, Q9NUW8, O94782, Q9NR56, P53350, P35462, P27695 |
| Iupac Name | (6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18N2 |
| Scaffold Graph Node Bond Level | C1=CC2c3cccc4[nH]cc(c34)CC2NC1 |
| Inchi Key | XJOOMMHNYOJWCZ-UKRRQHHQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | agroclavine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CN(C)C, c[nH]c |
| Compound Name | Agroclavine |
| Exact Mass | 238.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.147 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 238.33 |
| 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/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 |
| Smiles | CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C |
| 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 Ipomoea Fistulosa (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Nil (Plant) Rel Props:Reference:ISBN:9788172361150