Spiraline
PubChem CID: 3086069
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| Compound Synonyms | Spiraline, 77156-25-3, UNII-E19XR233QA, E19XR233QA, 7H-(1,5,10)Trioxacyclotetradecino(7,8,9-gh)pyrrolizine-2,5,9(8H)-trione,3,4,11,13,15,16,16a,16b-octahydro-3,4,8-trihydroxy-7-methyl-3,8-bis(1-methylethyl)-, (16aR,16bR)-, DTXSID80227915, (1R,4R,5R,8R,9S,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione, 7H-(1,5,10)TRIOXACYCLOTETRADECINO(7,8,9-GH)PYRROLIZINE-2,5,9(8H)-TRIONE, 3,4,11,13,15,16,16A,16B-OCTAHYDRO-3,4,8-TRIHYDROXY-7-METHYL-3,8-BIS(1-METHYLETHYL)-, (16AR,16BR)-, (1R,4R,5R,8R,9S,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo(11.5.1.016,19)nonadec-13-ene-3,6,10-trione, DTXCID30150406, AKOS040734376, Q27276743 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CCC2CCC3CCC(CC(C)CC1)C23 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CO[C@H]C)[C@@]O)CC)C))C=O)OCC=CCN[C@H]5[C@H]OC=O)[C@@][C@H]%17O))O)CC)C)))))CC5 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,5R,8R,9S,19R)-4,5,9-trihydroxy-8-methyl-4,9-di(propan-2-yl)-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H33NO9 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 |
| Inchi Key | SHUMEODPCRJUBC-JLWRCLLRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | spiraline |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Spiraline |
| Exact Mass | 455.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.216 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 455.5 |
| Gi Absorption | False |
| 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/C22H33NO9/c1-11(2)21(28)13(5)31-18(25)17(24)22(29,12(3)4)20(27)32-15-7-9-23-8-6-14(16(15)23)10-30-19(21)26/h6,11-13,15-17,24,28-29H,7-10H2,1-5H3/t13-,15-,16-,17+,21+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@]([C@H](C(=O)O1)O)(C(C)C)O)(C(C)C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Parsonsia Alboflavescens (Plant) Rel Props:Reference:ISBN:9788185042114