Epicalyxin I
PubChem CID: 11765182
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| Compound Synonyms | epicalyxin I, (E)-1-((2S,4S,4aS,5S,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-(2-(4-hydroxyphenyl)ethyl)-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano(3,4-c)chromen-7-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one, (E)-1-[(2S,4S,4aS,5S,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL503028, 332877-80-2 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-1-[(2S,4S,4aS,5S,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C42H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJEBJUQQVRWYAG-VACWHKBWSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.844 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.382 |
| Compound Name | Epicalyxin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.57598751764706 |
| Inchi | InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41+/m0/s1 |
| Smiles | COC1=C(C2=C([C@@H]3C[C@@H](O[C@@H]([C@H]3[C@H](O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)CCC6=CC=C(C=C6)O)C(=C1)O)C(=O)/C=C/C7=CC=C(C=C7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all