Dendrocandin C
PubChem CID: 25208514
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| Compound Synonyms | Dendrocandin C, (S)-3,4,4'-trihydroxy-5,alpha-dimethoxybibenzyl, CHEBI:65743, 5-[(1S)-2-(4-hydroxyphenyl)-1-methoxyethyl]-3-methoxybenzene-1,2-diol, 5-((1S)-2-(4-hydroxyphenyl)-1-methoxyethyl)-3-methoxybenzene-1,2-diol, CHEMBL5277530, (S)-3,4,4'-Trihydroxy-5,a-dimethoxybibenzyl, (S)-3,4,4'-Trihydroxy-5,I+--dimethoxybibenzyl, Q27134225 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 5-[(1S)-2-(4-hydroxyphenyl)-1-methoxyethyl]-3-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NETURQQBHBZIMJ-AWEZNQCLSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.511 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.472 |
| Compound Name | Dendrocandin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2889101428571426 |
| Inchi | InChI=1S/C16H18O5/c1-20-14(7-10-3-5-12(17)6-4-10)11-8-13(18)16(19)15(9-11)21-2/h3-6,8-9,14,17-19H,7H2,1-2H3/t14-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)O)[C@H](CC2=CC=C(C=C2)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients