(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 44559983
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| Compound Synonyms | CHEMBL447110 |
|---|---|
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C37H56O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWVGYDBKHIERSB-YMUXMZISSA-N |
| Fcsp3 | 0.6756756756756757 |
| Rotatable Bond Count | 15.0 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 740.362 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 740.362 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 740.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.975892615384619 |
| Inchi | InChI=1S/C37H56O15/c1-7-37(6,16-8-10-19(2)3)52-36-30(44)28(42)26(40)24(50-36)18-47-34-31(45)33(51-35-29(43)27(41)25(39)20(4)48-35)32(21(5)49-34)46-17-9-11-22-12-14-23(38)15-13-22/h7,9-15,20-21,24-36,38-45H,1,8,16-18H2,2-6H3/b11-9+/t20-,21-,24+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC/C=C/C3=CC=C(C=C3)O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@@](C)(CCC=C(C)C)C=C)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients