Beta-Peltatin-Beta-D-Glucoside
PubChem CID: 6325789
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| Compound Synonyms | (-)-beta-Peltatin-5-o-beta-D-glucopyranoside, beta-Peltatin-beta-D-glucoside, NSC-163025, UNII-1673AQJ022, beta-Peltatin-beta-D-glucoside [MI], 1673AQJ022, beta-Peltatin-beta-D-glucoside, (-)-, beta-Peltatin-o-beta-D-glucopyranoside, 11024-59-2, Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 10-(beta-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R,5aR,8aR)-, .BETA.-PELTATIN-.BETA.-D-GLUCOSIDE, (-)-, A-Peltatin-5-O-beta-D-glucopyranoside, .BETA.-PELTATIN-.BETA.-D-GLUCOSIDE [MI], .BETA.-PELTATIN-.BETA.-D-GLUCOSIDE, (-)-, (-)-.BETA.-PELTATIN-5-O-.BETA.-D-GLUCOPYRANOSIDE, (5aR,8aR,9R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, FURO(3',4':6,7)NAPHTHO(2,3-D)-1,3-DIOXOL-6(5AH)-ONE, 10-(.BETA.-D-GLUCOPYRANOSYLOXY)-5,8,8A,9-TETRAHYDRO-5-(3,4,5-TRIMETHOXYPHENYL)-, (5R,5AR,8AR)-, (5aR,8aR,9R)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one, CHEMBL401601, HY-N10893, FS-7915, CS-0637336, .BETA.-PELTATIN-O-.BETA.-D-GLUCOPYRANOSIDE, Q27251786 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5aR,8aR,9R)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C28H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAIASCMUTMHGHU-WELBBKRVSA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -3.263 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.22 |
| Compound Name | Beta-Peltatin-Beta-D-Glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8811015658536623 |
| Inchi | InChI=1S/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18+,19+,20-,21+,22-,23+,28-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)COC3=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
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