3,3'-Biplumbagin
PubChem CID: 183757
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| Compound Synonyms | 3,3'-Biplumbagin, 34341-27-0, 3,3/'-Biplumbagin, 5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione, DTXSID90187915, (2,2'-Binaphthalene)-1,1',4,4'-tetrone, 8,8'-dihydroxy-3,3'-dimethyl-, DTXCID50110406, GLXC-03955, DB-229385, 5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-2-methyl-naphthalene-1,4-dione, 5-Hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione, 8,8'-Dihydroxy-3,3'-dimethyl-(2,2'-Binaphthalene)-1,1',4,4'-tetrone |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C22H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZPJBVWIDHOZAY-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.365 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.478 |
| Compound Name | 3,3'-Biplumbagin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.780900457142857 |
| Inchi | InChI=1S/C22H14O6/c1-9-15(21(27)17-11(19(9)25)5-3-7-13(17)23)16-10(2)20(26)12-6-4-8-14(24)18(12)22(16)28/h3-8,23-24H,1-2H3 |
| Smiles | CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients