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BioLiP

PDB CCD ID: A1AG8
Number of entries in BioLiP: 1
Chemical formula: C34 H38 O13
InChI: InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1
InChIKey: GVKXFVCXBFGBCD-QKDMMWSPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@H]1OC[C@@H](O[C@H]1Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c5ccccc5)c6ccc(OC)cc6)c2)[C@H](O)CO
ACDLabs 12.01COC1OCC(OC1Oc1cc(OC)c2c(OC3(c4ccc(OC)cc4)C(c4ccccc4)C(C(=O)OC)C(O)C23O)c1)C(O)CO
OpenEye OEToolkits 2.0.7COc1ccc(cc1)[C@]23[C@@H]([C@H]([C@H]([C@]2(c4c(cc(cc4OC)O[C@H]5[C@@H](OC[C@@H](O5)[C@@H](CO)O)OC)O3)O)O)C(=O)OC)c6ccccc6
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C23C(C(C(C2(c4c(cc(cc4OC)OC5C(OCC(O5)C(CO)O)OC)O3)O)O)C(=O)OC)c6ccccc6
CACTVS 3.385CO[CH]1OC[CH](O[CH]1Oc2cc(OC)c3c(O[C]4([CH]([CH]([CH](O)[C]34O)C(=O)OC)c5ccccc5)c6ccc(OC)cc6)c2)[CH](O)CO
Name:silvestrol;
methyl (1R,2R,3S,3aR,8bS)-6-({(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl}oxy)-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxylate
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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