Mulberrofuran C
PubChem CID: 157143
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mulberrofuran C, 77996-04-4, [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone, CHEBI:7018, CHEMBL378806, Methanone, ((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)-, C08928, MulberrofuranC, ((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl)-(2,4-dihydroxyphenyl)methanone, ((1S,2R,6R)-2-(2,6-Dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone, [(1S,2R,6R)-2-[2,6-Dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl](2,4-dihydroxyphenyl)methanone, SCHEMBL2790659, DTXSID70999250, ((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl)-(2,4-dihydroxyphenyl)methanone, [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxybenzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methyl-cyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone, 2-[(1R,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol, HY-N3240, BDBM50179010, AKOS040762072, FS-8702, CS-0023698, Q27107406, (2,4-Dihydroxyphenyl)[1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-(6-hydroxy-1-benzofuran-2-yl)-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl]methanone, 826-193-9 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031, P51452 |
| Iupac Name | [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 6.0 |
| Molecular Formula | C34H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTGKDESIYCVAOP-UNTHUGQZSA-N |
| Fcsp3 | 0.1470588235294117 |
| Logs | -4.136 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.282 |
| Compound Name | Mulberrofuran C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 580.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.341702962790699 |
| Inchi | InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1 |
| Smiles | CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all