Madurensine
PubChem CID: 5459074
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| Compound Synonyms | Madurensine, 26126-78-3, NSC610691, (8R,9R,11E,14R,15S)-11-ethylidene-8,15-dihydroxy-8,9-dimethyl-6,13-dioxa-1-azatricyclo[12.2.1.04,16]heptadec-3-ene-7,12-dione, From Crotalaria rosenii, AKOS040735181, NSC-610691 |
|---|---|
| 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)CC2CC3CCC(CC1)C3C2 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC[C@@H]C)[C@@]C)O)C=O)OCC=CCNC[C@@H]OC%15=O)))[C@@H]O)C85 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CC(CC23)OC1O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (8R,9R,11E,14R,15S)-11-ethylidene-8,15-dihydroxy-8,9-dimethyl-6,13-dioxa-1-azatricyclo[12.2.1.04,16]heptadec-3-ene-7,12-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=CCN3CC(CC23)OC1=O |
| Inchi Key | QBXXZMDYXQHARQ-VREGACOESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | madurensine |
| 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 | Madurensine |
| 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(25-16(11)21)15(20)14(12)19/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=CCN3C2[C@@H]([C@@H](C3)OC1=O)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 Agatiflora (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053