(E)-1-[(1S,3R,4R,4aS,8S,8aS)-8-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]-4-(4-hydroxyphenyl)but-3-en-2-one
PubChem CID: 70681005
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2011644, BDBM50379290 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P07943 |
| Iupac Name | (E)-1-[(1S,3R,4R,4aS,8S,8aS)-8-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]-4-(4-hydroxyphenyl)but-3-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C31H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQZMSBJCERRKFD-ZMTLGYQDSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -2.937 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.111 |
| Compound Name | (E)-1-[(1S,3R,4R,4aS,8S,8aS)-8-hydroxy-3-(2-hydroxypropan-2-yl)-5,8a-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]-4-(4-hydroxyphenyl)but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5438272829268316 |
| Inchi | InChI=1S/C31H44O10/c1-16-5-12-23(35)31(4)18(13-20(34)11-8-17-6-9-19(33)10-7-17)14-21(30(2,3)39)28(24(16)31)41-29-27(38)26(37)25(36)22(15-32)40-29/h5-11,18,21-29,32-33,35-39H,12-15H2,1-4H3/b11-8+/t18-,21-,22-,23+,24-,25-,26+,27-,28+,29+,31-/m1/s1 |
| Smiles | CC1=CC[C@@H]([C@@]2([C@H]1[C@H]([C@@H](C[C@H]2CC(=O)/C=C/C3=CC=C(C=C3)O)C(C)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Koraiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all