(15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione
PubChem CID: 78358487
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| Compound Synonyms | Jacoline, 480-76-2, CHEBI:136452, (15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione, (3S,5R,6R,14aR,14bR)-3,6-dihydroxy-3-[(1R)-1-hydroxyethyl]-5,6-dimethyl-3,4,5,6,9,11,13,14,14a,14b-decahydro[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, FS-6736, XJ161762 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C[C@H][C@@]O)C[C@@H]C)[C@@]C)O)C=O)OCC=CCN[C@H]5[C@H]OC%15=O)))CC5)))))))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,6R,7R,17R)-4,7-dihydroxy-4-[(1R)-1-hydroxyethyl]-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 | C18H27NO7 |
| Scaffold Graph Node Bond Level | O=C1CCCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | FMWJEBGSMAOQNN-YLFNNMARSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | jacoline |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | (15alpha,20R)-12,15,20-Trihydroxy-15,20-dihydrosenecionan-11,16-dione |
| Exact Mass | 369.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 369.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H27NO7/c1-10-8-18(24,11(2)20)16(22)26-13-5-7-19-6-4-12(14(13)19)9-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11-,13-,14-,17-,18+/m1/s1 |
| Smiles | C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crassocephalum Crepidioides (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Senecio Chrysanthemoides (Plant) Rel Props:Reference:ISBN:9788185042053