CID 44408701
PubChem CID: 44408701
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL382338, BDBM50179012 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P18031, P51452 |
| Iupac Name | (2S)-6-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 6.9 |
| Molecular Formula | C40H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXTQHAMOONDJDJ-YTAXAHCSSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.653 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.488 |
| Compound Name | CID 44408701 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 694.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.346079894117649 |
| Inchi | InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-26(24-9-6-22(42)15-30(24)45)36(39(49)25-10-7-23(43)16-31(25)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)27-14-21(41)8-11-29(27)44/h4,6-11,13-16,18,26,28,34,36,41-47,50H,3,5,12,17H2,1-2H3/t26-,28-,34-,36-/m0/s1 |
| Smiles | CC(=CCCC1=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(C5=C(C=C4O)O[C@@H](CC5=O)C6=C(C=CC(=C6)O)O)O)C |
| 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 Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all