8,8'-Biplumbagin
PubChem CID: 633024
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| Compound Synonyms | 8,8'-Biplumbagin, Maritinone, 33927-59-2, 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione, (1,1'-Binaphthalene)-5,5',8,8'-tetrone, 4,4'-dihydroxy-7,7'-dimethyl-, CHEMBL512154, SCHEMBL15661147, XCRMWTKECYDCOD-UHFFFAOYSA-, DTXSID20187549, XCRMWTKECYDCOD-UHFFFAOYSA-N, AKOS040748873, 4,4'-Dihydroxy-6,6'-dimethyl-1,1'-binaphthalene-5,5',8,8'-tetrone, 4,4'-Dihydroxy-7,7'-dimethyl-[1,1'-binaphthalene]-5,5',8,8'-tetraone, 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxo-1-naphthyl)-2-methyl-naphthalene-1,4-dione, InChI=1/C22H14O6/c1-9-7-15(25)19-13(23)5-3-11(17(19)21(9)27)12-4-6-14(24)20-16(26)8-10(2)22(28)18(12)20/h3-8,23-24H,1-2H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2C1CCCC2C1CCCC2C(C)CCC(C)C21 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | CC=CC=O)ccC6=O))cccc6O))))cccccc6C=O)C=CC6=O)))C)))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC1CCC(O)C2C1CCCC2C1CCCC2C(O)CCC(O)C21 |
| Classyfire Subclass | Biphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2c1cccc2-c1cccc2c1C(=O)C=CC2=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCRMWTKECYDCOD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -4.737 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.528 |
| Synonyms | maritinone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)ccC1=O, cO |
| Compound Name | 8,8'-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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.768300457142858 |
| Inchi | InChI=1S/C22H14O6/c1-9-7-15(25)19-13(23)5-3-11(17(19)21(9)27)12-4-6-14(24)20-16(26)8-10(2)22(28)18(12)20/h3-8,23-24H,1-2H3 |
| Smiles | CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Burnatii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Barleria Alluaudii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Diospyros Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788172362461 - 7. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sedum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all