Parsonsine
PubChem CID: 15060933
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Parsonsine, 72213-98-0, 249CZA0134, (1R,4S,8R,9S,19R)-4,9-dihydroxy-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, C10357, UNII-249CZA0134, CHEBI:7937, DTXSID10222539, 7H-(1,5,10)Trioxacyclotetradecino(7,8,9-gh)pyrrolizine-2,5,9(8H)-trione,3,4,11,13,15,16,16a,16b-octahydro-3,8-dihydroxy-7-methyl-3,8-bis(1-methylethyl)-, (3S,7R,8S,16aR,16bR)-, NS00123541, Q27107624, (3S-(3R*,7S*,8R*,16AS*,16BS*))-3,4,11,13,15,16,16A,16B-OCTAHYDRO-3,8-DIHYDROXY-7-METHYL-3,8-BIS(1-METHYLETHYL)-7H-(1,5,10)TRIOXACYCLOTETRADECINO(7,8,9-GH)PYRROLIZINE-2,5,9(8H)-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-3,8-DIHYDROXY-7-METHYL-3,8-BIS(1-METHYLETHYL)-, (3S,7R,8S,16AR,16BR)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| 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%17)O)CC)C)))))CC5 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,8R,9S,19R)-4,9-dihydroxy-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 | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H33NO8 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 |
| Inchi Key | MPPSDVYCCOJJIB-QCNRXRGQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | parsonsine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Parsonsine |
| Exact Mass | 439.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 439.221 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 439.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H33NO8/c1-12(2)21(27)10-17(24)30-14(5)22(28,13(3)4)20(26)29-11-15-6-8-23-9-7-16(18(15)23)31-19(21)25/h6,12-14,16,18,27-28H,7-11H2,1-5H3/t14-,16-,18-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)(C(C)C)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 Parsonsia Alboflavescens (Plant) Rel Props:Reference:ISBN:9788185042114