Desmethylrocaglamide
PubChem CID: 9826915
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| Compound Synonyms | Desmethylrocaglamide, (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide, 146408-78-8, DESMETHYL ROCAGLAMIDE, CHEMBL2269306, SCHEMBL17806058, C28H29NO7, AKOS040761615, CS-0149413 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1 |
| Deep Smiles | COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)NC))))O)))cOC))ccc6)OC |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1 |
| Classyfire Subclass | Flavaglines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H29NO7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1 |
| Inchi Key | UUOCVXYUMKAOKK-GWNOIRNCSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | desmethyl rocaglamide, desmethylrocaglamide |
| Esol Class | Moderately soluble |
| Functional Groups | CNC(C)=O, CO, cOC |
| Compound Name | Desmethylrocaglamide |
| Exact Mass | 491.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.194 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 491.5 |
| 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/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1 |
| Smiles | CNC(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279