Anacrotine
PubChem CID: 5281720
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| Compound Synonyms | Anacrotine, 5096-49-1, Crotalaburnine, WS4XLD79SV, NSC 114571, BRN 1090468, (1S,4Z,6R,7R,16R,17R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione, Senecionan-11,16-dione, 6,12-dihydroxy-, (6-beta)-, NSC-114571, (+)-Anacrotine, UNII-WS4XLD79SV, (1,6)Dioxacyclododecino(2,3-gh)pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6,14-dihydroxy-5,6-dimethyl-, (3Z,5R,6R,14R,14aS,14bR)-, CHEBI:2697, DTXSID801317393, AKOS040734819, FS-6727, Q27105769, (3Z,5R,6R,14R,14aS,14bR)-3-Ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6,14-dihydroxy-5,6-dimethyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6,14-dihydroxy-5,6-dimethyl-, (3Z,5R,6R,14R,14aS,14bR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=C/C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC/%15=O)))[C@H]O)C5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4Z,6R,7R,16R,17R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO6 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 |
| Inchi Key | NPYPUYCITBTPSF-TZCAYXSXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | anacrotine, crotalaburnine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Anacrotine |
| Exact Mass | 351.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 351.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1 |
| Smiles | C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Angulata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Incana (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Micans (Plant) Rel Props:Reference:ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Crotalaria Trifoliastrum (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Crotalaria Verrucosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172363178; ISBN:9788185042053