Arctignan E
PubChem CID: 73425494
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| Compound Synonyms | Arctignan E, UNII-98Y1GGN1XX, 98Y1GGN1XX, 155661-12-4, 2(3H)-Furanone, 4-(((2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl)methyl)dihydro-3-((4-hydroxy-3-(2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl)-5-methoxyphenyl)methyl)-, (3S,4R)-, Q27272148 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC2CCC3CC(C4CCCCC4)CC3C2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans, Neolignans |
| Deep Smiles | COcccC[C@H]C=O)OC[C@@H]5CcccOC))ccc6)[C@H]CO))[C@H]O5)cccccc6)OC)))O)))))))))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO |
| Heavy Atom Count | 53.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | OC1OCC(CC2CCC3OC(C4CCCCC4)CC3C2)C1CC1CCCC(CCC2CCCCC2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R)-3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H44O13 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccc3c(c2)CC(c2ccccc2)O3)C1Cc1cccc(CCc2ccccc2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQAUNBCJFDCZFB-FGEPHIOBSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.375 |
| Logs | -3.854 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.649 |
| Synonyms | arctignan e |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC |
| Compound Name | Arctignan E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 732.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -6.125324139622643 |
| Inchi | InChI=1S/C40H44O13/c1-48-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-21(13-34(50-3)37(26)46)10-25-24(19-52-40(25)47)9-20-12-27-29(18-42)38(53-39(27)35(14-20)51-4)23-6-8-31(44)33(16-23)49-2/h5-8,11-16,24-25,28-29,36,38,41-46H,9-10,17-19H2,1-4H3/t24-,25+,28?,29-,36?,38+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)C[C@@H]3[C@H](COC3=O)CC4=CC5=C(C(=C4)OC)O[C@@H]([C@H]5CO)C6=CC(=C(C=C6)O)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all