Candenatenin A
PubChem CID: 44254875
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| Compound Synonyms | Candenatenin A, 4-((E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enyl)-2,3-dimethoxyphenol, 4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-2,3-dimethoxyphenol, CHEMBL1080062, 1179348-32-3 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-2,3-dimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNXCGMDIRKMWRL-SNAWJCMRSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.209 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.106 |
| Compound Name | Candenatenin A |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.116175556521739 |
| Inchi | InChI=1S/C18H20O5/c1-21-16-10-7-12(11-15(16)20)5-4-6-13-8-9-14(19)18(23-3)17(13)22-2/h4-5,7-11,19-20H,6H2,1-3H3/b5-4+ |
| Smiles | COC1=C(C=C(C=C1)/C=C/CC2=C(C(=C(C=C2)O)OC)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundina Gramnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all