3-(Butan-2-yl)-3,4,8-trihydroxy-7-methyl-8-(propan-2-yl)-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione
PubChem CID: 157016
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| Compound Synonyms | DTXSID40998412, AKOS040734379, 3-(Butan-2-yl)-3,4,8-trihydroxy-7-methyl-8-(propan-2-yl)-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione |
|---|---|
| Ghose Rule | True |
| 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 | CCCCO)C=O)O[C@@H]CCN[C@@H]5C=CC5))COC=O)CCOC=O)C%17O))))C))O)CC)C)))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC(O)OC2CCN3CCC(COC(O)CCO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,19R)-4-butan-2-yl-4,5,9-trihydroxy-8-methyl-9-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 | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H35NO9 |
| Scaffold Graph Node Bond Level | O=C1CCC(=O)OC2CCN3CC=C(COC(=O)CCO1)C23 |
| Inchi Key | LYCHAEUHBIADIF-YTOCNCTHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | spiranine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | 3-(Butan-2-yl)-3,4,8-trihydroxy-7-methyl-8-(propan-2-yl)-3,4,11,13,15,16,16a,16b-octahydro-7H-[1,5,10]trioxacyclotetradecino[7,8,9-gh]pyrrolizine-2,5,9(8H)-trione |
| Exact Mass | 469.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 469.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 469.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H35NO9/c1-6-13(4)23(30)18(25)19(26)32-14(5)22(29,12(2)3)20(27)31-11-15-7-9-24-10-8-16(17(15)24)33-21(23)28/h7,12-14,16-18,25,29-30H,6,8-11H2,1-5H3/t13?,14?,16-,17-,18?,22?,23?/m1/s1 |
| Smiles | CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)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