Cinchonain I B
PubChem CID: 44575964
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| Compound Synonyms | cinchonain I b, (1S,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo(f)chromen-3-one, (1S,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo[f]chromen-3-one, CHEMBL489954 |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,8R,9R)-1,9-bis(3,4-dihydroxyphenyl)-6,8-dihydroxy-1,2,7,8,9,10-hexahydrobenzo[f]chromen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C25H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKTDHUGOEJFFSN-BIENJYKASA-N |
| Fcsp3 | 0.24 |
| Logs | -4.271 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.835 |
| Compound Name | Cinchonain I B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.630582963636365 |
| Inchi | InChI=1S/C25H22O8/c26-17-3-1-11(5-21(17)30)13-7-16-15(8-19(13)28)20(29)10-23-25(16)14(9-24(32)33-23)12-2-4-18(27)22(31)6-12/h1-6,10,13-14,19,26-31H,7-9H2/t13-,14+,19-/m1/s1 |
| Smiles | C1[C@@H]([C@@H](CC2=C1C3=C(C=C2O)OC(=O)C[C@H]3C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:npass_chem_all