| PDB CCD ID: | WTS |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H40 O8 |
| InChI: | InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 |
| InChIKey: | BQJRUJTZSGYBEZ-YVQNUNKESA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C | | OpenEye OEToolkits 2.0.7 | CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C | | CACTVS 3.385 | CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC | | ACDLabs 12.01 | CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)OC(=O)CCC)OC(CCC)=O)C)(C4=O)O | | CACTVS 3.385 | CCCC(=O)O[CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CCC |
|
| Name: | Phorbol 12,13-dibutyrate;
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate |
| ChEMBL: | CHEMBL27768 |
| ZINC: | ZINC000004096162 |
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