Caragasinin A
PubChem CID: 56950653
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Caragasinin A, (1R,2S,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-((R)-(4-hydroxyphenyl)-methoxymethyl)-2,3-dihydro-1H-indene-4,6-diol, (1R,2S,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(R)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol, CHEMBL1939064 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2S,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(R)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C29H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPDHVQUZVFHQNW-DZXSPZCNSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -4.068 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.363 |
| Compound Name | Caragasinin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.829557333333334 |
| Inchi | InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28-,29-/m0/s1 |
| Smiles | CO[C@H]([C@@H]1[C@H]([C@@H](C2=C1C=C(C=C2O)O)C3=CC(=CC(=C3)O)O)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all