| Phytochemical Name : Arctiin |
| PCNDIDA0172 |
| Pubchem CID : 100528 |
| Molecular formula: C27H34O11 |
| Canonical SMILES : COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC)OC |
Synonymes : Arctiin|20362-31-6|Arctigenin-4-glucoside|Arctii|NSC 315527|(-)-Arctiin|UNII-TM5RQ949K7|CCRIS 8412|TM5RQ949K7|CHEBI:80793|NSC-315527|2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)-3-((4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl)methyl)dihydro-, (3R-trans)-|(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one|(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-{[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl}oxolan-2-one|Arctiin(NSC 315527)|Arctium|NSC315527|2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R-TRANS)-|2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(beta-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R,4R)-|2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(.beta.-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R-trans)-|2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)-|Arctiin,(S)|MFCD00870630|Arctii;NSC 315527;Arctigenin-4-glucoside|ARCTIIN [INCI]|SCHEMBL381867|CHEMBL388452|MEGxp0_000527|ACon1_001261|DTXSID20942519|BDBM50524082|s4738|AKOS015895721|Arctiin, >=95% (LC/MS-ELSD)|AM84703|CCG-269936|C27-H34-O11|NCGC00169522-01|NCGC00169522-02|AS-18734|LS-69357|C16915|Q-100251|Q4787606|BRD-K02568760-001-01-7|(3R,4R)-4-(3,4-Dimethoxybenzyl)-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one|(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)benzyl)dihydrofuran-2(3H)-one|(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]methyl]tetrahydrofuran-2-one|(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one|2(3H)-FURANONE, 4-((3,4-DIMETHOXYPHENYL)METHYL)-3-((4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3-METHOXYPHENYL)METHYL)DIHYDRO-, (3R,4R)-|2(3H)-Furanone, 4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(b-D-glucopyranosyloxy)-3-methoxyphenyl]methyl]dihydro-, (3R,4R)- |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 3.010 |
| Log Po/w (XLOGP3) : 1.780 |
| Log Po/w (WLOGP) : 0.470 |
| Log Po/w (MLOGP) : -0.110 |
| Log Po/w (SILICOS-IT) : 1.930 |
| Consensus Log Po/w : 1.410 |

