8,8''-Biskoenigine
PubChem CID: 12967046
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| Compound Synonyms | 8,8''-biskoenigine, CHEMBL434383, 477890-82-7, 8,8'-Biskoenigine, 8,8''''-Biskoenigine, SCHEMBL12069529, CUA89082, BDBM50476091, AKOS040763250 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P43235, P07858 |
| Iupac Name | 10-(9-hydroxy-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-10-yl)-8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-9-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C38H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQRAEENKHHFBHV-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -2.923 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.456 |
| Compound Name | 8,8''-Biskoenigine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.257 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.106587669565219 |
| Inchi | InChI=1S/C38H36N2O6/c1-17-13-21-23-15-25(43-7)33(41)27(31(23)39-29(21)19-9-11-37(3,4)45-35(17)19)28-32-24(16-26(44-8)34(28)42)22-14-18(2)36-20(30(22)40-32)10-12-38(5,6)46-36/h9-16,39-42H,1-8H3 |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C(C(=C(C=C24)OC)O)C5=C6C(=CC(=C5O)OC)C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all