Aglafoline
PubChem CID: 393601
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| Compound Synonyms | Aglafoline, 143901-35-3, AGLAFOLIN, Methyl rocaglate, CHEBI:65374, CMLDBU00002646, methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate, methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate, methyl(1r,2r,3s,3ar,8bs)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylate, SCHEMBL748617, CHEMBL394528, DTXSID50932140, BDBM50397434, CMLD2_000263, NSC695795, NSC787055, AKOS030526537, CCG-102285, CS-5352, NSC-695795, NSC-787055, DA-70638, HY-19354, MS-29150, F85339, SR-05000001265, SR-05000001265-1, Q27133817, 1H-Cyclopenta(b)benzofuran-2-carboxylic acid, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, methyl ester, (1alpha,2alpha,3beta,3abeta,8bbeta)-, 1H-Cyclopenta(b)benzofuran-2-carboxylic cid, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, methyl ester, (1alpha,2alpha,3beta,3abeta,8bbeta)-, methyl 1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan-2-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1 |
| Deep Smiles | COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)OC))))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 | 778.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P60842, Q04206 |
| Iupac Name | methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT3820 |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H28O8 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFTGDXPPYSWBSO-GWNOIRNCSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -4.884 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.319 |
| Synonyms | aglafolin, methyl rocaglate, methylrocaglate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, cOC |
| Compound Name | Aglafoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 492.5 |
| 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 |
| Esol | -4.830248800000002 |
| Inchi | InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5 |
| Nring | 5.0 |
| 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 Dasyclada (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Elliptifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aglaia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Duguetia Chrysocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Erophaca Baetica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Pyrola Media (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Sechium Edule (Plant) Rel Props:Source_db:npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Senecio Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all