Albanol A
PubChem CID: 44567218
Connections displayed (default: 10).
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| Compound Synonyms | Albanol A, CHEMBL454705, Mulberrofuran G, MJJWBJFYYRAYKU-WLKQUGLZSA-N, BDBM50251015, Q15634182 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P11511 |
| Iupac Name | (1R,9S,13S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT441 |
| Xlogp | 6.0 |
| Molecular Formula | C34H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJJWBJFYYRAYKU-WLKQUGLZSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.748 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.714 |
| Compound Name | Albanol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4390730857142895 |
| Inchi | InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33?,34+/m1/s1 |
| Smiles | CC1=C[C@H]2C3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all