(3R,5R)-1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol
PubChem CID: 11034432
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| Compound Synonyms | (+)-Hannokinol, (3R,5R)-1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol, (3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol, 408324-76-5, CHEMBL474475, BDBM246502, HY-N9675, AKOS032949020, CS-0202751, (3R,5R)-3,5-dihydroxy-1,7-bis(4-hydroxyphenyl)-3,5-heptanediol (22) |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a., P05979, P79208, O42713 |
| Iupac Name | (3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZVIQGVWSNEONZ-RTBURBONSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.655 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.606 |
| Compound Name | (3R,5R)-1,7-Bis(4-hydroxyphenyl)-3,5-heptanediol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.713548356521739 |
| Inchi | InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19-/m1/s1 |
| Smiles | C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all