Excoecariphenol D
PubChem CID: 57397230
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| Compound Synonyms | Excoecariphenol D, ((1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,27,28,42,43-tridecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47,48-nonaoxaundecacyclo(42.2.1.123,26.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45)octatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl) 3,4,5-trihydroxybenzoate, [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,27,28,42,43-tridecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47,48-nonaoxaundecacyclo[42.2.1.123,26.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]octatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate, CHEMBL1939386 |
|---|---|
| Topological Polar Surface Area | 505.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,4S,6S,7R,10S,12R,15R,16S,34R,36S,37R,46R)-1,2,2,3,3,7,10,21,22,27,28,42,43-tridecahydroxy-13,18,31,39-tetraoxo-5,9,14,17,32,35,38,47,48-nonaoxaundecacyclo[42.2.1.123,26.04,12.06,10.012,46.015,34.016,37.019,24.025,30.040,45]octatetraconta-19,21,23,25,27,29,40,42,44-nonaen-36-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C46H36O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVXLJYHVDVUACG-AZNNVHTCSA-N |
| Fcsp3 | 0.3695652173913043 |
| Logs | -4.913 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.539 |
| Compound Name | Excoecariphenol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1084.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1084.12 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1084.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.761890340259744 |
| Inchi | InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(57)76-39-32-31-27(19(70-39)7-68-36(58)10-3-15(49)24(54)28-20(10)21-11(37(59)72-31)4-16(50)25(55)29(21)71-28)74-41(61)42-8-43(62)34(18(52)6-69-43)75-40(42)44(63,64)46(66,67)45(65)33(42)22-12(38(60)73-32)5-17(51)26(56)30(22)77-45/h1-5,18-19,27,31-34,39-40,47-56,62-67H,6-8H2/t18-,19-,27-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1 |
| Smiles | C1[C@H]([C@H]2[C@@](O1)(C[C@]34[C@H]5C6=C(C(=C(C=C6C(=O)O[C@@H]7[C@@H]8[C@@H]([C@@H](COC(=O)C9=CC(=C(C1=C9C6=C(O1)C(=C(C=C6C(=O)O8)O)O)O)O)O[C@H]7OC(=O)C1=CC(=C(C(=C1)O)O)O)OC3=O)O)O)O[C@]5(C(C([C@H]4O2)(O)O)(O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients