20(R)-25-Methoxyl-Dammarane-3Beta,12Beta,20-Triol
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1669119 | |
| PubChem: | 53322140 | |
| IUPAC: | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol | |
| Standard InChI: | InChI=1S/C30H54O4/c1-26(2,34-8)14-9-10-20(31)19-11-16-30(7)25(19)21(32)18-23-28(5)15-13-24(33)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 | |
| Standard InChI Key: | VTHKHDICJFLCRO-CIUNGYTJSA-N | |
| SMILES: | COC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)(C)C | |
Molecular propeties
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| AlogP: | 5.96 | |
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| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 4 | |
| Molecular Weight: | 478.4 | |
| Topological polar surface area: | 69.9 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 1 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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