[(2S,3R,4S,5S,6R)-2-[2,6-dihydroxy-3-[2-[3-hydroxy-2-[7-hydroxy-5-methyl-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-methylphenyl]acetyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163079886
Connections displayed (default: 10).
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| Topological Polar Surface Area | 331.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[2,6-dihydroxy-3-[2-[3-hydroxy-2-[7-hydroxy-5-methyl-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-methylphenyl]acetyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C47H48O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVTSPEQYMATRLK-KPNYJNHHSA-N |
| Fcsp3 | 0.3404255319148936 |
| Logs | -3.082 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.392 |
| Compound Name | [(2S,3R,4S,5S,6R)-2-[2,6-dihydroxy-3-[2-[3-hydroxy-2-[7-hydroxy-5-methyl-4-oxo-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-yl]-5-methylphenyl]acetyl]-4-methylphenyl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.279 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 916.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.853007793939396 |
| Inchi | InChI=1S/C47H48O19/c1-18-10-22(35(24(51)11-18)29-15-28(55)34-20(3)13-26(53)37(44(34)63-29)45-43(62)41(60)38(57)30(16-48)64-45)14-27(54)33-19(2)12-25(52)36(40(33)59)46-47(42(61)39(58)31(17-49)65-46)66-32(56)9-6-21-4-7-23(50)8-5-21/h4-13,15,30-31,38-39,41-43,45-53,57-62H,14,16-17H2,1-3H3/b9-6+/t30-,31-,38-,39-,41+,42+,43-,45+,46+,47-/m1/s1 |
| Smiles | CC1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(O2)C(=C(C=C3C)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CC(=O)C5=C(C(=C(C=C5C)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ferox (Plant) Rel Props:Source_db:cmaup_ingredients