Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy-
PubChem CID: 5379164
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| Compound Synonyms | Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy-, FPNXOLDQQJUBJG-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C3CCCC4CCC(C)CC43)CCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10ccO)cccc6oc=O)cc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(C3CCCC4CCC(O)OC43)CCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H12O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc(-c3cccc4ccc(=O)oc34)ccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPNXOLDQQJUBJG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.0526315789473684 |
| Logs | -5.041 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.578 |
| Synonyms | bhubaneswin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Coumarine, 6-(7-hydroxycoumarin-8-yl)-7-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.3 |
| 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 | -2.2338538000000003 |
| Inchi | InChI=1S/C19H12O6/c1-23-15-9-14-11(4-7-16(21)24-14)8-12(15)18-13(20)5-2-10-3-6-17(22)25-19(10)18/h2-9,20H,1H3 |
| Smiles | COC1=C(C=C2C=CC(=O)OC2=C1)C3=C(C=CC4=C3OC(=O)C=C4)O |
| Nring | 4.0 |
| 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 Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Boenninghausenia Sessilicarpa (Plant) Rel Props:Source_db:npass_chem_all