Orlandin
PubChem CID: 5484238
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| Compound Synonyms | Orlandin, P-orlandin, 69975-77-5, 7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methylchromen-2-one, Bis(8,8'-(7-hydroxy-4-methoxy-5-methylcoumarin)), 758G96EL8M, CHEBI:64473, DTXSID20220243, (8,8'-Bi-2H-1-Benzopyran)-2,2'-dione, 7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-, 7,7'-Dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-(8,8'-bi-2H-1-benzopyran)-2,2'-dione, 7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione, 7,7'-DIHYDROXY-4,4'-DIMETHOXY-5,5'-DIMETHYL(8,8'-BI-2H-1-BENZOPYRAN)-2,2'-DIONE, 1407546-21-7, UNII-758G96EL8M, DTXCID20142734, HY-N10194, CS-0372369, Q27133307 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C3CCCC4CCC(C)CC43)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COccc=O)occ6cC)ccc6ccO)cccc6oc=O)cc6OC))))))))C))))))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(C3CCCC4CCC(O)OC43)C2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-8-yl)-4-methoxy-5-methylchromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H18O8 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(-c3cccc4ccc(=O)oc34)c2o1 |
| Inchi Key | SSGXAFNGBRRLQM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 8,8'-coumarin dimer (orlandin), 8,8-coumarin dimmer(orlandin) |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Orlandin |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| 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 |
| Inchi | InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3 |
| Smiles | CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Benghalensis (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788187748090