Anticancer agent 182
PubChem CID: 44567045
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| Compound Synonyms | Anticancer agent 182, 133342-90-2, (2S)-5'-hydroxy-7,3',4'-trimethoxyflavan, CHEMBL463469, DTXSID101143238, HY-128498, CS-0926073, 2,3-dimethoxy-5-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol, Phenol, 5-(3,4-dihydro-7-methoxy-2H-1-benzopyran-2-yl)-2,3-dimethoxy-, (S)- |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2,3-dimethoxy-5-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NOBIKWFGKRXGGQ-HNNXBMFYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.636 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.467 |
| Compound Name | Anticancer agent 182 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.046575556521739 |
| Inchi | InChI=1S/C18H20O5/c1-20-13-6-4-11-5-7-15(23-16(11)10-13)12-8-14(19)18(22-3)17(9-12)21-2/h4,6,8-10,15,19H,5,7H2,1-3H3/t15-/m0/s1 |
| Smiles | COC1=CC2=C(CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)O)C=C1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all