Excoecariphenol C
PubChem CID: 57398924
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| Compound Synonyms | Excoecariphenol C, ((1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo(17.3.1.04,9.010,15)tricosa-4,6,8,10,12,14-hexaen-22-yl) 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate, [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate, CHEMBL1939396 |
|---|---|
| Topological Polar Surface Area | 404.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C37H30O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNKJGSMNSLDUDI-LCESYWSQSA-N |
| Fcsp3 | 0.2162162162162162 |
| Logs | -2.677 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.997 |
| Compound Name | Excoecariphenol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 858.113 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 858.113 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 858.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5032101409836125 |
| Inchi | InChI=1S/C37H30O24/c1-56-20(43)7-10-11(4-16(40)25(46)23(10)44)35(54)60-32-31-28(49)19(58-37(32)61-33(52)9-2-14(38)24(45)15(39)3-9)8-57-34(53)12-5-17(41)26(47)29(50)21(12)22-13(36(55)59-31)6-18(42)27(48)30(22)51/h2-6,19,28,31-32,37-42,44-51H,7-8H2,1H3/t19-,28-,31+,32-,37+/m1/s1 |
| Smiles | COC(=O)CC1=C(C(=C(C=C1C(=O)O[C@@H]2[C@@H]3[C@@H]([C@@H](COC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O[C@H]2OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients