Forsythiaside
PubChem CID: 5281773
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| Compound Synonyms | Forsythoside A, Forsythiaside, 79916-77-1, Forsythiaside A, UNII-OUH5BQ893P, OUH5BQ893P, CHEMBL504363, [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, NSC-729638, CHEBI:5160, MEGxp0_001187, NSC 729638, [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-, (E)-(2R,3S,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-4,5-dihydroxy-2-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate, .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-(3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), (E)-, AC1NQZ1W, Forsythoside-A, ((2R,3S,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-4,5-dihydroxy-2-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl)tetrahydropyran-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, ((2R,3S,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-4,5-dihydroxy-2-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (2R,3S,4R,5R,6R)-6-(2-(3,4-Dihydroxyphenyl)ethoxy)-4,5-dihydroxy-2-((((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, (2R,3S,4R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, ss-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-(6-deoxy-a-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate], ss-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-(6-deoxy-a-L-mannopyranosyl)-, 4-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-, Forsythiaside, Forsythiaside A, Forsythoside A, MFCD08460220, Forsythiaside A (Standard), SureCN3318896, SCHEMBL3318896, ACon1_001402, HY-N0028R, DTXSID801317212, GLXC-13521, HY-N0028, BDBM50269517, NSC729638, s9317, AKOS015897128, CCG-270267, OF33281, NCGC00180544-01, DA-53380, 1ST001635, CS-0007097, Forsythoside A - ex luteina Forsythia suspensa, BRD-K62073009-001-01-6, Q27106670, BETA-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 6-O-(6-DEOXY-ALPHA-L-MANNOPYRANOSYL)-, 4-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | O=CO[C@@H][C@@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@H][C@@H][C@H]6O))O))OCCcccccc6)O))O)))))))))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC(OCCC2CCCCC2)OC1COC1CCCCO1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | P17252, n.a. |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT182 |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC(OCCc2ccccc2)OC1COC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTOUWTJYUCZJQD-UJERWXFOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.101 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.049 |
| Synonyms | forsythiaside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Forsythiaside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 624.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.8732885818181835 |
| Inchi | InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
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