Convolvidine
PubChem CID: 4639600
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| Compound Synonyms | Convolvidine, 50656-81-0, [8-[2-[3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate, (8-(2-(3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo(3.2.1)octan-8-yl)ethyl)-8-azabicyclo(3.2.1)octan-3-yl) 3,4-dimethoxybenzoate, DTXSID601345849, 1,2-N,N'-diveratroyloxy-tropanolethan |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C1)C2CCC1C2CCC1CC(CC(C)C1CCCCC1)C2)C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COcccccc6OC)))))C=O)OCCCCCCC7)N5CCNCCCC5CCC7)OC=O)cccccc6)OC)))OC |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2CCN1C2CCC1CC(OC(O)C1CCCCC1)C2)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-[2-[3-(3,4-dimethoxybenzoyl)oxy-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl] 3,4-dimethoxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H44N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2CCN1C2CCC1CC(OC(=O)c1ccccc1)C2)c1ccccc1 |
| Inchi Key | KOCZJZLYLZKBJT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | convolvidine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, cC(=O)OC, cOC |
| Compound Name | Convolvidine |
| Exact Mass | 608.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 608.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C34H44N2O8/c1-39-29-11-5-21(15-31(29)41-3)33(37)43-27-17-23-7-8-24(18-27)35(23)13-14-36-25-9-10-26(36)20-28(19-25)44-34(38)22-6-12-30(40-2)32(16-22)42-4/h5-6,11-12,15-16,23-28H,7-10,13-14,17-20H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C(=O)OC2CC3CCC(C2)N3CCN4C5CCC4CC(C5)OC(=O)C6=CC(=C(C=C6)OC)OC)OC |
| 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 Convolvulus Prostratus (Plant) Rel Props:Reference:ISBN:9788172362133