(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol
PubChem CID: 10883331
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| Compound Synonyms | (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol, CHEMBL514825, BDBM246503 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a., P05979, P79208 |
| Iupac Name | (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OELMAFBLFOKZJD-IAGOWNOFSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.321 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.354 |
| Compound Name | (3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)-3,5-heptanediol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8651726888888893 |
| Inchi | InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)OC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all