Isoacteoside
PubChem CID: 6476333
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| Compound Synonyms | Isoacteoside, 61303-13-7, isoverbascoside, Isoacetoside, UNII-588LJK42AP, 588LJK42AP, [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, NSC-729649, NSC 729649, ((2R,3R,4S,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)acrylate, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 6-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-, iso-acteoside, Acteoside isomer, Verbascoside,(S), [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Isoacteoside (Standard), CHEMBL504873, HY-N0022R, CHEBI:192072, FNMHEHXNBNCPCI-QEOJJFGVSA-N, DTXSID501317837, HY-N0022, BDBM50386896, MFCD06798947, MSK167466, NSC729649, s9128, AKOS037514697, CCG-270268, OI08282, DA-64514, MS-30813, NS00094507, Q27261572, (E)-((2R,3R,4S,5R,6R)-6-(3,4-dihydroxyphenethoxy)-3,5-dihydroxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yl)methyl 3-(3,4-dihydroxyphenyl)acrylate, .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 6-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-, 2-(3',4'-dihydroxyphenyl)ethyl 6-O-caffeoyl-3-O-(alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside, 2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-deoxy-a-L-mannopyranosyl)-6-(3-(3,4-dihydroxyphenyl)-2-propenoate)-b-D-glucopyranoside, Isoverbas coside, beta-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O-(6-DEOXY-alpha-L-MANNOPYRANOSYL)-, 6-((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)CCC1CC(CCCC2CCCCC2)CC(CC2CCCCC2)C1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | O=COC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O)))))))/C=C/cccccc6)O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCCC2CCCCC2)O1 |
| 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 | n.a., P08253, P08254, P14780, P39900, P45452 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT568, NPT567, NPT280, NPT1089, NPT1090 |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O15 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNMHEHXNBNCPCI-QEOJJFGVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.286 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.045 |
| Synonyms | acteoside isomer, isoacteoside, isoverbascoside |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Isoacteoside |
| 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 | -2.8732885818181826 |
| Inchi | InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)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)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)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) |
- 1. Outgoing r'ship
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