CID 6432460
PubChem CID: 6432460
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| Compound Synonyms | Inegerrimine, Intergerrimine, 12-Hydroxysenecionan-11,16-dione #, HKODIGSRFALUTA-PKCCZVHDSA-N, Pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl(1,6)dioxacyclododecino(2,3,4-gh)-, (1S,4E,6S,7S,17S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | C/C=CC[C@H]C)[C@]C)O)C=O)OCC=CCN[C@@H]5[C@@H]OC%15=O)))CC5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | CC1CCCC(O)OCC2CCN3CCC(OC1O)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4E,6S,7S,17S)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H25NO5 |
| Scaffold Graph Node Bond Level | C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKODIGSRFALUTA-PKCCZVHDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.386 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.815 |
| Synonyms | integerrimine |
| 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 | CID 6432460 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 335.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 335.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 335.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5998799999999997 |
| Inchi | InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4+/t11-,14-,15-,18-/m0/s1 |
| Smiles | C/C=C/1\C[C@@H]([C@](C(=O)OCC2=CCN3[C@@H]2[C@H](CC3)OC1=O)(C)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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