Ligularidine
PubChem CID: 6440207
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| Compound Synonyms | Ligularidine, Crotaverrine acetate, O-Acetylcrotaverrine, 60872-63-1, Neoligularidine, CCRIS 5786, [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate, DTXSID201020081, (12-beta,15E)-12-(Acetyloxy)-4-methyl-4,8-secosenecionan-8,11,16-trione, 4,8-Secosenecionan-8,11,16-trione, 12-(acetyloxy)-4-methyl-, (12-beta,15E)-, ((1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-en-7-yl) acetate, DTXCID201477921, AKOS040734119, NS00127285 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)C(C)CC2CCCCCC(CC1)C2C |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC[C@@H]C)[C@]C)OC=O)C)))C=O)OCC=CCNCC[C@@H]OC%16=O)))C8=O)))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCNCCC(OC1O)C2O |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4E,6R,7S,11Z)-4-ethylidene-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H29NO7 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCNCCC(OC1=O)C2=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOIAVVNLMDKOIV-BPYQQJMWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.043 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.949 |
| Synonyms | o-acetylcrotaverrine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(C)=O, C/C=C(C)C(=O)OC, CC(=O)OC, CN(C)C, COC(C)=O |
| Compound Name | Ligularidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 407.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 407.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.487970600000001 |
| Inchi | InChI=1S/C21H29NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,13,17H,8-12H2,1-5H3/b15-6+,16-7-/t13-,17-,21+/m1/s1 |
| Smiles | C/C=C/1\C[C@H]([C@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)OC(=O)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Verrucosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Walkeri (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all