7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID: 44588351
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| Compound Synonyms | CHEMBL454550 |
|---|---|
| Topological Polar Surface Area | 430.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | 7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -5.5 |
| Molecular Formula | C48H66O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIGCNRDWUBPISB-XTWJWPKCSA-N |
| Fcsp3 | 0.6875 |
| Logs | -2.553 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.732 |
| Compound Name | 7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1106.37 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.37 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1107.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7474336337662382 |
| Inchi | InChI=1S/C48H66O29/c1-15-26(50)32(56)35(59)44(70-15)68-14-24-31(55)43(39(63)48(75-24)72-21-10-20-25(41(66-5)40(21)65-4)28(52)19(12-67-20)17-6-8-18(64-3)9-7-17)77-47-37(61)34(58)30(54)23(74-47)13-69-45-38(62)42(27(51)16(2)71-45)76-46-36(60)33(57)29(53)22(11-49)73-46/h6-10,12,15-16,22-24,26-27,29-39,42-51,53-63H,11,13-14H2,1-5H3/t15-,16-,22+,23+,24+,26-,27-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,42+,43-,44+,45+,46-,47-,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baphia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all